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hlconst.F
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!------------------------------------------------------------------------!
! The Community Multiscale Air Quality (CMAQ) system software is in !
! continuous development by various groups and is based on information !
! from these groups: Federal Government employees, contractors working !
! within a United States Government contract, and non-Federal sources !
! including research institutions. These groups give the Government !
! permission to use, prepare derivative works of, and distribute copies !
! of their work in the CMAQ system to the public and to permit others !
! to do so. The United States Environmental Protection Agency !
! therefore grants similar permission to use the CMAQ system software, !
! but users are requested to provide copies of derivative works or !
! products designed to operate in the CMAQ system to the United States !
! Government without restrictions as to use by others. Software !
! that is used with the CMAQ system but distributed under the GNU !
! General Public License or the GNU Lesser General Public License is !
! subject to their copyright restrictions. !
!------------------------------------------------------------------------!
REAL FUNCTION HLCONST ( CNAME, TEMP, EFFECTIVE, HPLUS )
C-----------------------------------------------------------------------
C
C FUNCTION: return the Henry's law constant for the specified substance
C at the given temperature
C
C References:
C
C 1. Nguyen, T. B., Coggon, M. M., Bates, K. H., Zhang, X., Schwantes,
C R. H., Schilling, K. A., Loza, C. L., Flagan, R. C., Wennberg, P. O.,
C and Seinfeld, J. H.: Organic aerosol formation from the reactive
C uptake of isoprene epoxydiols (IEPOX) onto non-acidified inorganic
C seeds, Atmos. Chem. Phys., 14, 3497-3510,
C doi:10.5194/acp-14-3497-2014, 2014.
C
C revision history:
C who when what
C --------- -------- -------------------------------------
C S.Roselle 08/15/97 code written for Models-3
C J.Gipson 06/18/01 added Henry's Law constants 50-55 for saprc99
C W.Hutzell 07/03/01 added Henry's Law constants 56-57 for Atrazine
C and the daughter products from Atrazine and OH
C reactions.
C J.Gipson. 09/06/02 added Henry's Law constants 59-73 for toxics
C S.Roselle 11/07/02 added capability for calculating the effective
C Henry's law constant and updated coefficients
C in Henry's law constant table
C J.Gipson 08/06/03 added Henry's Law constants 77-79
C G.Sarwar 11/21/04 added constants for chlorine chemistry (Henry's
C law constants 80-85 and dissociation constants
C 14-16
C R.Bullock 07/05/05 added Henry's Law constants 86-87 for mercury
C with enthalpy calculated from cited laboratory
C data fit to an Arrhenius equation
C W.Hutzell 02/14/06 added HLC 88 to 116, dissociation constant for
C 17 (hydrazine)
C A.Carlton 09/20/06 updated Henry's Law constants for 1,7,19,20,21,30
C O3, NO3, hexane, octane, nonane, methanol and
C isoprene reference
C S.Roselle 10/10/07 changed pointers to parameters; reformatted
C variable declarations
C W.Hutzell 03/07/08 added Henry's Law constants for 117 to 120
C W.Hutzell 01/01/09 added Henry's Law constants for 121 to 125 for
C for SAPRC07T mechanism
C Y.Xie 6/11/10 added Henry's Law constants for 126 to 130 for
C isoprene chemistry in SAPRC07
C S.Roselle 03/01/11 replaced I/O API include files with UTILIO_DEFN;
C removed deprecated TRIMLEN
C W.Hutzell 08/16/12 updated IOAPI and Henry Constant names to V5.01
C standards
C W.Hutzell 01/30/13 updated PHENOL, and add values for CATECHOL and
C XYLENOL
C H.Pye 02/05/13 added Henry's Law 133-134 for IEPOX and IMAE
C G.Sarwar 12/18/13 added Henry's Law constants for 135 to 140
C W.Hutzell 07/11/14 correct error in DATA from last revision
C D.Luecken 07/11/14 added 141 through 144 for nitrates
C H.Pye 05/05/15 added monoterpene and isoprene nitrates
C H.Pye 01/26/2016 added SOA SVOCs
C G.Sarwar 03/24/15 added iodine and bromine species
C H.Pye 05/31/16 updated IEPOX H-law from 2.7e6 to 3.0e7 M/atm
C to reflect Nguyen et al. 2014.
C W.Hutzell 09/16/16 1) removed HCHO dissociation because its henry's
C constant already accounts for the effect.
C 2) added henry's constant for compounds 194 thru
C 199 representing several toxic air pollutants
C
C D. Luecken 09/21/2016
C 1. added HAPs in 194-200;
C 2. modified existing HEXANE (19),N-HEXANE (117), and STYRENE (119);
C 3. removed dissociation calculation for formaldedhyde because the listed value
C is already an effective rate (Sander ACP, 2015, note 187)
C 4. added dissociation constant for acrylic acid (LACRYACID) (via B. Hutzell)
C H.Pye 06/2017 added semivolatile monoterpene products
C G.Sarwar 08/2018 added Henry's Law constant for ClNO3, FMBR, IBR, and updated iodine and bromine species
C G. Sarwar 11/2018 added Henry's Law constant for CLO
C H.Pye 09/2021 added CRACMM emission weighted surrogates
C-----------------------------------------------------------------------
USE UTILIO_DEFN
IMPLICIT NONE
C...........ARGUMENTS and their descriptions
CHARACTER*(*), INTENT ( IN ) :: CNAME ! name of substance
REAL, INTENT ( IN ) :: TEMP ! temperature (K)
LOGICAL, INTENT ( IN ) :: EFFECTIVE ! true=compute the effective henry's law constant
REAL, INTENT ( IN ) :: HPLUS ! hydrogen ion concentration (mol/l)
C...........INCLUDES and their descriptions
C...........PARAMETERS and their descriptions:
INTEGER, PARAMETER :: MXSPCS = 277 ! Number of substances
INTEGER, PARAMETER :: MXDSPCS = 19 ! Number of dissociating species
C...pointers for the dissociation constants (array B and D)
INTEGER, PARAMETER :: LSO2 = 1 ! SO2
INTEGER, PARAMETER :: LHSO3 = 2 ! HSO3
INTEGER, PARAMETER :: LHNO2 = 3 ! HNO3
INTEGER, PARAMETER :: LHNO3 = 4 ! HNO3
INTEGER, PARAMETER :: LCO2 = 5 ! CO2
INTEGER, PARAMETER :: LHCO3 = 6 ! HCO3
INTEGER, PARAMETER :: LH2O2 = 7 ! H2O2
INTEGER, PARAMETER :: LHCOOH = 8 ! HCOOH
INTEGER, PARAMETER :: LHO2 = 9 ! HO2
INTEGER, PARAMETER :: LNH4OH = 10 ! NH4OH
INTEGER, PARAMETER :: LH2O = 11 ! H2O
INTEGER, PARAMETER :: LATRA = 12 ! Atrazine
INTEGER, PARAMETER :: LCL2 = 13 ! CL2
INTEGER, PARAMETER :: LHOCL = 14 ! HOCL
INTEGER, PARAMETER :: LHCL = 15 ! HCL
INTEGER, PARAMETER :: LHYDRAZINE = 16 ! Hydrazine
INTEGER, PARAMETER :: LHBR = 17 ! HBR
INTEGER, PARAMETER :: LHI = 18 ! HI
INTEGER, PARAMETER :: LACRYACID = 19 ! CCH3COOH
C...........SCRATCH LOCAL VARIABLES and their descriptions:
CHARACTER( 16 ), SAVE :: PNAME = 'HLCONST' ! program name
CHARACTER( 16 ), SAVE :: SUBNAME( MXSPCS ) ! list of substance names
CHARACTER( 120 ) :: XMSG = ' ' ! exit status message string
INTEGER S ! loop index
INTEGER SPC ! species index
REAL HPLUSI ! 1 / HPLUS
REAL HPLUS2I ! 1 / HPLUS**2
REAL CLMINUS ! chlorine ion conc [CL-]
REAL CLMINUSI ! 1 / CLMINUS
REAL TFAC ! (298-T)/(T*298)
REAL AKEQ1 ! temp var for dissociation constant
REAL AKEQ2 ! temp var for dissociation constant
REAL OHION ! OH ion concentration
REAL KH ! temp var for henry's law constant
C...Henry's law constant data taken mostly from Rolf Sanders' Compilation of
C... Henry's Law Constants for Inorganic and Organic Species of Potential
C... Importance in Environment Chemistry 1999
REAL, SAVE :: A( MXSPCS ) ! Henry's law constants at 298.15K (M/atm)
REAL, SAVE :: E( MXSPCS ) ! enthalpy (like activation energy) (K)
C...dissociation constant data taken mostly from 6.A.1 of Seinfeld and Pandis
C... Atmospheric Chemistry and Physics, 1997
REAL, SAVE :: B( MXDSPCS ) ! dissociation constant at 298.15K (M or M2)
REAL, SAVE :: D( MXDSPCS ) ! -dH/R (K)
DATA SUBNAME( 1), A( 1), E( 1) / 'O3 ', 1.14E-02, 2.3E+03 / ! Kosak 1983
DATA SUBNAME( 2), A( 2), E( 2) / 'HO2 ', 4.0E+03, 5.9E+03 / ! Hanson et al. 1992
DATA SUBNAME( 3), A( 3), E( 3) / 'H2O2 ', 1.1E+05, 7.4E+03 / ! E: O'Sullivan et al. 1996, A: Sander 1999 as used in Nguyen et al. 2015 PNAS
DATA SUBNAME( 4), A( 4), E( 4) / 'NH3 ', 6.1E+01, 4.2E+03 / ! Clegg and Brimblecombe 1989
DATA SUBNAME( 5), A( 5), E( 5) / 'NO ', 1.9E-03, 1.4E+03 / ! Lide and Frederikse 1995
DATA SUBNAME( 6), A( 6), E( 6) / 'NO2 ', 1.2E-02, 2.5E+03 / ! Chameides 1984
DATA SUBNAME( 7), A( 7), E( 7) / 'NO3 ', 0.6E+00, 0.0E+00 / ! Rudich, Talukdar et al.1996
DATA SUBNAME( 8), A( 8), E( 8) / 'N2O5 ', 1.0E+30, 0.0E+00 / ! "inf" Sander and Crutzen 1996
DATA SUBNAME( 9), A( 9), E( 9) / 'HNO2 ', 5.0E+01, 4.9E+03 / ! Becker et al. 1996
DATA SUBNAME( 10), A( 10), E( 10) / 'HNO3 ', 2.1E+05, 8.7E+03 / ! Leieveld and Crutzen 1991
DATA SUBNAME( 11), A( 11), E( 11) / 'HNO4 ', 1.2E+04, 6.9E+03 / ! Regimbal and Mozurkewich 1997
DATA SUBNAME( 12), A( 12), E( 12) / 'SO2 ', 1.4E+00, 2.9E+03 / ! Linde and Frederikse 1995
DATA SUBNAME( 13), A( 13), E( 13) / 'H2SO4 ', 1.0E+30, 0.0E+00 / ! infinity
DATA SUBNAME( 14), A( 14), E( 14) / 'METHANE ', 1.4E-03, 1.6E+03 / ! Linde and Frederikse 1995
DATA SUBNAME( 15), A( 15), E( 15) / 'ETHANE ', 1.9E-03, 2.3E+03 / ! Linde and Frederikse 1995
DATA SUBNAME( 16), A( 16), E( 16) / 'PROPANE ', 1.5E-03, 2.7E+03 / ! Linde and Frederikse 1995
DATA SUBNAME( 17), A( 17), E( 17) / 'BUTANE ', 1.1E-03, 0.0E+00 / ! Mackay and Shiu 1981
DATA SUBNAME( 18), A( 18), E( 18) / 'PENTANE ', 8.1E-04, 0.0E+00 / ! Mackay and Shiu 1981
DATA SUBNAME( 19), A( 19), E( 19) / 'HEXANE ', 6.18E-04,3.8E+03 / ! Sander, ACP, 2015; Abraham Matteoli (1988)
DATA SUBNAME( 20), A( 20), E( 20) / 'OCTANE ', 2.9E-03, 7.8E+03 / ! Hansen et al. 1993
DATA SUBNAME( 21), A( 21), E( 21) / 'NONANE ', 2.4E-03, 2.1E+02 / ! Ashworth, Howe et al 1988
DATA SUBNAME( 22), A( 22), E( 22) / 'DECANE ', 1.4E-04, 0.0E+00 / ! Mackay and Shiu 1981
DATA SUBNAME( 23), A( 23), E( 23) / 'ETHENE ', 4.7E-03, 0.0E+00 / ! Mackay and Shiu 1981
DATA SUBNAME( 24), A( 24), E( 24) / 'PROPENE ', 4.8E-03, 0.0E+00 / ! Mackay and Shiu 1981
DATA SUBNAME( 25), A( 25), E( 25) / 'ISOPRENE ', 2.8E-02, 0.0E+00 / ! Karl, Lindinger et al 2003
DATA SUBNAME( 26), A( 26), E( 26) / 'ACETYLENE ', 4.1E-02, 1.8E+03 / ! Wilhelm et al. 1977
DATA SUBNAME( 27), A( 27), E( 27) / 'BENZENE ', 1.6E-01, 4.1E+03 / ! Staudinger and Roberts 1996
DATA SUBNAME( 28), A( 28), E( 28) / 'TOLUENE ', 1.5E-01, 4.0E+03 / ! Staudinger and Roberts 1996
DATA SUBNAME( 29), A( 29), E( 29) / 'O-XYLENE ', 1.9E-01, 4.0E+03 / ! Staudinger and Roberts 1996
DATA SUBNAME( 30), A( 30), E( 30) / 'METHANOL ', 2.2E+02, 5.2E+03 / ! Snider and Dawson 1985
DATA SUBNAME( 31), A( 31), E( 31) / 'ETHANOL ', 1.9E+02, 6.6E+03 / ! Snider and Dawson 1985
DATA SUBNAME( 32), A( 32), E( 32) / '2-CRESOL ', 8.2E+02, 0.0E+00 / ! Betterton 1992
DATA SUBNAME( 33), A( 33), E( 33) / '4-CRESOL ', 1.3E+02, 0.0E+00 / ! Betterton 1992
DATA SUBNAME( 34), A( 34), E( 34) / 'METHYLHYDROPEROX', 3.1E+02, 5.2E+03 / ! O'Sullivan et al. 1996
DATA SUBNAME( 35), A( 35), E( 35) / 'FORMALDEHYDE ', 3.2E+03, 6.8E+03 / ! Staudinger and Roberts 1996
DATA SUBNAME( 36), A( 36), E( 36) / 'ACETALDEHYDE ', 1.4E+01, 5.6E+03 / ! Staudinger and Roberts 1996
DATA SUBNAME( 37), A( 37), E( 37) / 'GENERIC_ALDEHYDE', 4.2E+03, 0.0E+00 / ! Graedel and Goldberg 1983
DATA SUBNAME( 38), A( 38), E( 38) / 'GLYOXAL ', 3.6E+05, 0.0E+00 / ! Zhou and Mopper 1990
DATA SUBNAME( 39), A( 39), E( 39) / 'ACETONE ', 3.0E+01, 4.6E+03 / ! Staudinger and Roberts 1996
DATA SUBNAME( 40), A( 40), E( 40) / 'FORMIC_ACID ', 8.9E+03, 6.1E+03 / ! Johnson et al. 1996
DATA SUBNAME( 41), A( 41), E( 41) / 'ACETIC_ACID ', 4.1E+03, 6.3E+03 / ! Johnson et al. 1996
DATA SUBNAME( 42), A( 42), E( 42) / 'METHYL_GLYOXAL ', 3.2E+04, 0.0E+00 / ! Zhou and Mopper 1990
DATA SUBNAME( 43), A( 43), E( 43) / 'CO ', 9.9E-04, 1.3E+03 / ! Linde and Frederikse 1995
DATA SUBNAME( 44), A( 44), E( 44) / 'CO2 ', 3.6E-02, 2.2E+03 / ! Zheng et al. 1997
DATA SUBNAME( 45), A( 45), E( 45) / 'PAN ', 2.8E+00, 6.5E+03 / ! Kames et al. 1991
DATA SUBNAME( 46), A( 46), E( 46) / 'MPAN ', 1.7E+00, 0.0E+00 / ! Kames and Schurath 1995
DATA SUBNAME( 47), A( 47), E( 47) / 'OH ', 3.0E+01, 4.5E+03 / ! Hanson et al. 1992
DATA SUBNAME( 48), A( 48), E( 48) / 'METHYLPEROXY_RAD', 2.0E+03, 6.6E+03 / ! Lelieveld and Crutzen 1991
DATA SUBNAME( 49), A( 49), E( 49) / 'PEROXYACETIC_ACI', 8.4E+02, 5.3E+03 / ! O'Sullivan et al. 1996
DATA SUBNAME( 50), A( 50), E( 50) / 'PROPANOIC_ACID ', 5.7E+03, 0.0E+00 / ! Kahn et al. 1995
DATA SUBNAME( 51), A( 51), E( 51) / '2-NITROPHENOL ', 7.0E+01, 4.6E+03 / ! USEPA 1982
DATA SUBNAME( 52), A( 52), E( 52) / 'PHENOL ', 3.3E+03, 3.6E+03 / ! Meylan and Howard (1991)
DATA SUBNAME( 53), A( 53), E( 53) / 'BIACETYL ', 7.4E+01, 5.7E+03 / ! Betteron 1991
DATA SUBNAME( 54), A( 54), E( 54) / 'BENZALDEHYDE ', 3.9E+01, 4.8E+03 / ! Staudinger and Roberts 1996
DATA SUBNAME( 55), A( 55), E( 55) / 'PINENE ', 4.9E-02, 0.0E+00 / ! Karl and Lindinger 1997
DATA SUBNAME( 56), A( 56), E( 56) / 'ATRA ', 4.1E+05, 6.0E+03 / ! CIBA Corp (1989) and Scholtz (1999)
DATA SUBNAME( 57), A( 57), E( 57) / 'DATRA ', 4.1E+05, 6.0E+03 / ! assumed same as Atrazine
DATA SUBNAME( 58), A( 58), E( 58) / 'ADIPIC_ACID ', 2.0E+08, 0.0E+00 / ! Saxena and Hildemann (1996)
DATA SUBNAME( 59), A( 59), E( 59) / 'ACROLEIN ', 8.2E+00, 0.0E+00 / ! Meylan and Howard (1991)
DATA SUBNAME( 60), A( 60), E( 60) / '13-BUTADIENE ', 1.4E-02, 0.0E+00 / ! Mackay and Shiu (1981)
DATA SUBNAME( 61), A( 61), E( 61) / 'ACRYLONITRILE ', 7.3E+00, 0.0E+00 / ! Meylan and Howard (1991)
DATA SUBNAME( 62), A( 62), E( 62) / 'CARBONTETRACHLOR', 3.4E-02, 4.2E+03 / ! Staudinger and Roberts (1996)
DATA SUBNAME( 63), A( 63), E( 63) / 'PROPYLENE_DICHLO', 3.4E-01, 4.3E+03 / ! Staudinger and Roberts (1996)
DATA SUBNAME( 64), A( 64), E( 64) / '13DICHLOROPROPEN', 6.5E-01, 4.2E+03 / ! Wright et al (1992b)
DATA SUBNAME( 65), A( 65), E( 65) / '1122-CL4ETHANE ', 2.4E+00, 3.2E+03 / ! Staudinger and Roberts (1996)
DATA SUBNAME( 66), A( 66), E( 66) / 'CHLOROFORM ', 2.5E-01, 4.5E+03 / ! Staudinger and Roberts (1996)
DATA SUBNAME( 67), A( 67), E( 67) / '12DIBROMOETHANE ', 1.5E+00, 3.9E+03 / ! Ashworth et al (1988)
DATA SUBNAME( 68), A( 68), E( 68) / '12DICHLOROETHANE', 7.3E-01, 4.2E+03 / ! Staudinger and Roberts (1996)
DATA SUBNAME( 69), A( 69), E( 69) / 'METHYLENE_CHLORI', 3.6E-01, 4.1E+03 / ! Staudinger and Roberts (1996)
DATA SUBNAME( 70), A( 70), E( 70) / 'PERCHLOROETHYLEN', 5.9E-02, 4.8E+03 / ! Staudinger and Roberts (1996)
DATA SUBNAME( 71), A( 71), E( 71) / 'TRICHLOROETHENE ', 1.0E-01, 4.6E+03 / ! Staudinger and Roberts (1996)
DATA SUBNAME( 72), A( 72), E( 72) / 'VINYL_CHLORIDE ', 3.9E-02, 3.1E+03 / ! Staudinger and Roberts (1996)
DATA SUBNAME( 73), A( 73), E( 73) / 'ETHYLENE_OXIDE ', 8.4E+00, 0.0E+00 / ! CRC
DATA SUBNAME( 74), A( 74), E( 74) / 'PPN ', 2.9E+00, 0.0E+00 / ! Kames and Schurath (1995)
DATA SUBNAME( 75), A( 75), E( 75) / 'NAPHTHALENE ', 2.0E+00, 3.6E+03 / ! USEPA 1982
DATA SUBNAME( 76), A( 76), E( 76) / 'QUINOLINE ', 3.7E+03, 5.4E+03 / ! USEPA 1982
DATA SUBNAME( 77), A( 77), E( 77) / 'MEK ', 2.0E+01, 5.0E+03 / ! Zhou and Mopper 1990
DATA SUBNAME( 78), A( 78), E( 78) / 'MVK ', 4.1E+01, 0.0E+00 / ! Iraci et al. 1998
DATA SUBNAME( 79), A( 79), E( 79) / 'METHACROLEIN ', 6.5E+00, 0.0E+00 / ! Iraci et al. 1998
DATA SUBNAME( 80), A( 80), E( 80) / 'CL2 ', 8.6E-02, 2.0E+03 / ! ROLF SANDERS COMPILATION (1999)/KAVANAUGH AND TRUSSELL (1980)
DATA SUBNAME( 81), A( 81), E( 81) / 'HOCL ', 6.6E+02, 5.9E+03 / ! ROLF SANDERS COMPILATION (1999)/HUTHWELKER ET AL (1995)
DATA SUBNAME( 82), A( 82), E( 82) / 'HCL ', 1.9E+01, 6.0E+02 / ! ROLF SANDERS COMPILATION (1999)/DEAN (1992)
DATA SUBNAME( 83), A( 83), E( 83) / 'FMCL ', 1.1E+00, 0.0E+00 / ! EPA SUITE PROGRAM/UNIT CONVERTED TO MATCH THE DEFINITION BY ROLF SANDERS.
DATA SUBNAME( 84), A( 84), E( 84) / 'ICL1 ', 6.9E+01, 0.0E+00 / ! EPA SUITE PROGRAM/UNIT CONVERTED TO MATCH THE DEFINITION BY ROLF SANDERS.
DATA SUBNAME( 85), A( 85), E( 85) / 'ICL2 ', 6.9E+01, 0.0E+00 / ! EPA SUITE PROGRAM/ASSUMED EQUAL TO THAT OF ICL1
DATA SUBNAME( 86), A( 86), E( 86) / 'HG ', 1.11E-01, 4.97E+03 /! Elemental Mercury from Clever et al. (1985)
DATA SUBNAME( 87), A( 87), E( 87) / 'HGIIGAS ', 1.41E+06, 5.26E+03 /! Hg(II) gas as mercuric chloride from Lindqvist and Rodhe (1985)
DATA SUBNAME( 88), A( 88), E( 88) / 'TECDD_2378 ', 5.1E+00, 3.6E+03 / ! Paasivirta et al. (1999)
DATA SUBNAME( 89), A( 89), E( 89) / 'PECDD_12378 ', 4.6E+00, 3.2E+03 / ! Paasivirta et al. (1999)
DATA SUBNAME( 90), A( 90), E( 90) / 'HXCDD_123478 ', 8.1E+00, 2.9E+03 / ! Paasivirta et al. (1999)
DATA SUBNAME( 91), A( 91), E( 91) / 'HXCDD_123678 ', 2.9E+00, 2.8E+03 / ! Paasivirta et al. (1999)
DATA SUBNAME( 92), A( 92), E( 92) / 'HXCDD_123789 ', 6.5E+00, 2.7E+03 / ! Paasivirta et al. (1999)
DATA SUBNAME( 93), A( 93), E( 93) / 'HPCDD_1234678 ', 1.2E+01, 2.4E+03 / ! Paasivirta et al. (1999)
DATA SUBNAME( 94), A( 94), E( 94) / 'OTCDD ', 9.8E+00, 2.3E+03 / ! Paasivirta et al. (1999)
DATA SUBNAME( 95), A( 95), E( 95) / 'TECDF_2378 ', 8.5E+01, 3.7E+03 / ! Paasivirta et al. (1999)
DATA SUBNAME( 96), A( 96), E( 96) / 'PECDF_12378 ', 5.2E+01, 2.9E+03 / ! Paasivirta et al. (1999)
DATA SUBNAME( 97), A( 97), E( 97) / 'PECDF_23478 ', 1.8E+02, 3.0E+03 / ! Paasivirta et al. (1999)
DATA SUBNAME( 98), A( 98), E( 98) / 'HXCDF_123478 ', 3.8E+01, 2.4E+03 / ! Paasivirta et al. (1999)
DATA SUBNAME( 99), A( 99), E( 99) / 'HXCDF_123678 ', 9.0E+01, 2.9E+03 / ! Paasivirta et al. (1999)
DATA SUBNAME(100), A(100), E(100) / 'HXCDF_234678 ', 1.0E+02, 2.6E+03 / ! Paasivirta et al. (1999)
DATA SUBNAME(101), A(101), E(101) / 'HXCDF_123789 ', 5.6E+01, 2.6E+03 / ! Paasivirta et al. (1999)
DATA SUBNAME(102), A(102), E(102) / 'HPCDF_1234678 ', 2.8E+01, 1.6E+03 / ! Paasivirta et al. (1999)
DATA SUBNAME(103), A(103), E(103) / 'HPCDF_1234789 ', 8.0E+01, 2.1E+03 / ! Paasivirta et al. (1999)
DATA SUBNAME(104), A(104), E(104) / 'OTCDF ', 7.6E+01, 2.4E+03 / ! Paasivirta et al. (1999)
DATA SUBNAME(105), A(105), E(105) / 'NAPHTHOL ', 3.60E+03, 0.0E+00 / ! Eabraham et al. (1994)
DATA SUBNAME(106), A(106), E(106) / '1NITRONAPHTHALEN', 5.68E+02, 0.0E+00 / ! Altschuh et al. (1999)
DATA SUBNAME(107), A(107), E(107) / '2NITRONAPHTHALEN', 6.42E+02, 0.0E+00 / ! HENRYWIN v3.10 (Meylan and Howard, 1991)
DATA SUBNAME(108), A(108), E(108) / '14NAPHTHOQUINONE', 5.08E+05, 0.0E+00 / ! HENRYWIN v3.10 (Meylan and Howard, 1991)
DATA SUBNAME(109), A(109), E(109) / '24-TOLUENE_DIIS ', 7.25E+00, 0.0E+00 / ! HENRYWIN v3.10 (Meylan and Howard, 1991)
DATA SUBNAME(110), A(110), E(110) / 'HEXAMETHYLE_DIIS', 2.08E+01, 0.0E+00 / ! HENRYWIN v3.10 (Meylan and Howard, 1991)
DATA SUBNAME(111), A(111), E(111) / 'HYDRAZINE ', 1.14E+03, 0.0E+00 / ! Daubert and Danner (1989), and Amoore and Hautala (1983)
DATA SUBNAME(112), A(112), E(112) / 'MALEIC_ANHYDRIDE', 2.54E+02, 0.0E+00 / ! HENRYWIN v3.10 (Meylan and Howard, 1991)
DATA SUBNAME(113), A(113), E(113) / 'TRIETHYLAMINE ', 6.71E+00, 0.0E+00 / ! Yalkowsky and Dannenfelser (1992), and Riddick et al. (1986)
DATA SUBNAME(114), A(114), E(114) / 'P_DICHLOROBENZEN', 2.38E+00, 0.0E+00 / ! MacKay and Shiu (1981), measured
DATA SUBNAME(115), A(115), E(115) / 'M-XYLENE ', 1.43E-01, 3.9E+03 / ! Staudinger and Roberts (2001)
DATA SUBNAME(116), A(116), E(116) / 'P-XYLENE ', 1.35E-01, 3.7E+03 / ! Staudinger and Roberts (2001)
DATA SUBNAME(117), A(117), E(117) / 'N-HEXANE ', 6.18E-04, 3.8E+03 / ! Sander, ACP, 2015, Abraham Matteoli (1988)
DATA SUBNAME(118), A(118), E(118) / 'PROPANAL ', 1.64E+00, 5.4E+03 / ! Staudinger and Roberts (2001)
DATA SUBNAME(119), A(119), E(119) / 'STYRENE ', 2.74E-01, 0.0E+00 / ! Sander, ACP, 2015, Kim and Kim (2014)
DATA SUBNAME(120), A(120), E(120) / '124TRIMETH_BENZE', 1.50E-01, 4.3E+03 / ! Hanson et al. (1995)
DATA SUBNAME(121), A(121), E(121) / 'CHLOROACETALDEHY', 4.18E+01, 0.0E+00 / ! Bond Estimate by EPA SUITE PROGRAM (2007)
DATA SUBNAME(122), A(122), E(122) / 'CHLOROACETONE ', 3.82E-01, 0.0E+00 / ! Staudinger and Roberts (2001)
DATA SUBNAME(123), A(123), E(123) / 'NITROSYL_CHLORID', 5.10E-01, 0.0E+00 / ! Bond Estimate by EPA SUITE PROGRAM (2007)
DATA SUBNAME(124), A(124), E(124) / 'NITRYL_CHLORIDE ', 2.43E-02, 0.0E+00 / ! Behnke et al. (1997), JGR, D102, 3795-3804
DATA SUBNAME(125), A(125), E(125) / 'HEXYL_HYDROPEROX', 1.23E+01, 0.0E+00 / ! Bond Estimated by EPA SUITE PROGRAM (2007)
DATA SUBNAME(126), A(126), E(126) / 'HYDROXY_NITRATES', 1.70E+04, 9.20E+03 / ! Shepson et al. (1996), Treves et al. (2000)
DATA SUBNAME(127), A(127), E(127) / 'HYDROXY_PEROXIDE', 8.30E+04, 7.40E+03 / ! using value for H2O2
DATA SUBNAME(128), A(128), E(128) / 'PROPNN ', 1.00E+04, 0.00E+00 / ! Nguyen et al. (2015) PNAS using Shepson (1996)
DATA SUBNAME(129), A(129), E(129) / 'HACET ', 2.93E+03, 0.00E+00 / ! Spaulding et al. (2002)
DATA SUBNAME(130), A(130), E(130) / 'PYRUVIC_ACID ', 3.00E+05, 5.20E+03 / ! Staudinger and Roberts (1996)
DATA SUBNAME(131), A(131), E(131) / 'XYLENOL ', 1.05E+03, 0.00E+03 / ! experimental value from EPA SUITE PROGRAM (2008)
DATA SUBNAME(132), A(132), E(132) / 'CATECHOL ', 3.16E+05, 0.00E+03 / ! experimental value from EPA SUITE PROGRAM (2008)
DATA SUBNAME(133), A(133), E(133) / 'IEPOX ', 3.0E+07, 0.00E+00 / ! Nguyen et al. ACP (2014)
DATA SUBNAME(134), A(134), E(134) / 'IMAE ', 1.2E+05, 0.00E+00 / ! Pye et al. ES&T (2013)
DATA SUBNAME(135), A(135), E(135) / 'DIETHYLKETONE ', 2.00E+01, 9.2E+03 / ! ROLF SANDERS COMPILATION (1999)/JANINI AND QUADDORA (1986)
DATA SUBNAME(136), A(136), E(136) / 'N-PROPANOL ', 1.10E+02, 0.0E+00 / ! ROLF SANDERS COMPILATION (1999)/YAWS AND YANG (1992)
DATA SUBNAME(137), A(137), E(137) / 'ETHYLENEGLYCOL ', 4.00E+06, 0.0E+00 / ! ROLF SANDERS COMPILATION (1999)/BONE ET AL. (1983)
DATA SUBNAME(138), A(138), E(138) / 'HYDROXY-ACETONE ', 2.00E+04, 0.0E+00 / ! MATSUNAGA ET AL., 41, 790-796, AE, (2007)
DATA SUBNAME(139), A(139), E(139) / '2NITRO_1BUTNL ', 6.30E+03, 9.6E+03 / ! Shepson et al., 1992
DATA SUBNAME(140), A(140), E(140) / 'PYROCATECHOL ', 4.60E+03, 0.0E+00 / ! Mackay et al., 1995
DATA SUBNAME(141), A(141), E(141) / 'NTR_ALK ', 6.50E-01, 5.4E+03 / ! 2-butylnitrate, from Sander
DATA SUBNAME(142), A(142), E(142) / 'NTR_OH ', 6.50E+03, 9.5E+03 / ! 3-nitrooxy-butanol, from Sander
DATA SUBNAME(143), A(143), E(143) / 'DINTR ', 1.80E+01, 0.0E+00 / ! 2,3-pentanedinitrate
DATA SUBNAME(144), A(144), E(144) / 'NTR_PX ', 3.40E+02, 6.0E+03 / ! ethylhydroperoxide
DATA SUBNAME(145), A(145), E(145) / 'MTNO3 ', 1.5E+06, 0.0E+00 / ! monoterpene nitrates HenryWin v3.2
DATA SUBNAME(146), A(146), E(146) / 'ISOPNN ', 4.5E+08, 0.0E+00 / ! isoprene dinitrate HenryWin v3.2
DATA SUBNAME(147), A(147), E(147) / 'SVALK1 ', 6.2E+08, 6.0E+03 / ! Pye 2016 est based on Hodzic 2014 GRL
DATA SUBNAME(148), A(148), E(148) / 'SVALK2 ', 4.5E+06, 6.0E+03 / ! Pye 2016 est based on Hodzic 2014 GRL
DATA SUBNAME(149), A(149), E(149) / 'SVBNZ1 ', 2.1E+08, 6.0E+03 / ! Pye 2016 est based on Hodzic 2014 GRL
DATA SUBNAME(150), A(150), E(150) / 'SVBNZ2 ', 2.0E+06, 6.0E+03 / ! Pye 2016 est based on Hodzic 2014 GRL
DATA SUBNAME(151), A(151), E(151) / 'SVISO1 ', 4.3E+07, 6.0E+03 / ! Pye 2016 est based on Hodzic 2014 GRL
DATA SUBNAME(152), A(152), E(152) / 'SVISO2 ', 3.7E+09, 6.0E+03 / ! Pye 2016 est based on Hodzic 2014 GRL
DATA SUBNAME(153), A(153), E(153) / 'SVPAH1 ', 5.1E+07, 6.0E+03 / ! Pye 2016 est based on Hodzic 2014 GRL
DATA SUBNAME(154), A(154), E(154) / 'SVPAH2 ', 7.2E+05, 6.0E+03 / ! Pye 2016 est based on Hodzic 2014 GRL
DATA SUBNAME(155), A(155), E(155) / 'SVSQT ', 6.2E+08, 6.0E+03 / ! Pye 2016 est based on Hodzic 2014 GRL
DATA SUBNAME(156), A(156), E(156) / 'SVTOL1 ', 4.2E+07, 6.0E+03 / ! Pye 2016 est based on Hodzic 2014 GRL
DATA SUBNAME(157), A(157), E(157) / 'SVTOL2 ', 7.3E+06, 6.0E+03 / ! Pye 2016 est based on Hodzic 2014 GRL
DATA SUBNAME(158), A(158), E(158) / 'SVTRP1 ', 9.9E+08, 6.0E+03 / ! Pye 2016 est based on Hodzic 2014 GRL
DATA SUBNAME(159), A(159), E(159) / 'SVTRP2 ', 1.4E+08, 6.0E+03 / ! Pye 2016 est based on Hodzic 2014 GRL
DATA SUBNAME(160), A(160), E(160) / 'SVXYL1 ', 6.2E+07, 6.0E+03 / ! Pye 2016 est based on Hodzic 2014 GRL
DATA SUBNAME(161), A(161), E(161) / 'SVXYL2 ', 4.0E+06, 6.0E+03 / ! Pye 2016 est based on Hodzic 2014 GRL
DATA SUBNAME(162), A(162), E(162) / 'I2 ', 3.10E+00, 4.6E+03 / ! ROLF SANDERS COMPILATION (1999)/Berdnikov and Bazhin (1970)
DATA SUBNAME(163), A(163), E(163) / 'I ', 6.30E-03, 2.3E+03 / ! ROLF SANDERS COMPILATION (1999)/Berdnikov and Bazhin (1970)
DATA SUBNAME(164), A(164), E(164) / 'IO ', 4.50E+02, 0.0E+00 / ! Saiz-Lopez et al., ACPD, 2014
DATA SUBNAME(165), A(165), E(165) / 'OIO ', 1.00E+04, 0.0E+00 / ! Saiz-Lopez et al., ACPD, 2014
DATA SUBNAME(166), A(166), E(166) / 'I2O2 ', 1.00E+30, 0.0E+00 / ! Sherwen et al., 2016
DATA SUBNAME(167), A(167), E(167) / 'I2O3 ', 1.00E+30, 0.0E+00 / ! Sherwen et al., 2016
DATA SUBNAME(168), A(168), E(168) / 'I2O4 ', 1.00E+30, 0.0E+00 / ! Sherwen et al., 2016
DATA SUBNAME(169), A(169), E(169) / 'HI ', 2.50E+00, 5.3E+03 / ! Schweitzer et al. (2000)
DATA SUBNAME(170), A(170), E(170) / 'HOI ', 1.53E+04, 8.3E+03 / ! Sherwen et al., 2016
DATA SUBNAME(171), A(171), E(171) / 'INO ', 5.00E-02, 0.0E+00 / ! Same as ClNO which is from ROLF SANDERS COMPILATION (1999)/Scheer et al. (1997)
DATA SUBNAME(172), A(172), E(172) / 'INO2 ', 3.00E-01, 0.0E+00 / ! Same as BRNO2 which is from ROLF SANDERS COMPILATION (1999)/Frenzel et al. (1998)
DATA SUBNAME(173), A(173), E(173) / 'INO3 ', 1.00E+30, 0.0E+00 / ! Same as BRNO3; BRNO3 from Sander (2015)
DATA SUBNAME(174), A(174), E(174) / 'CH3I ', 1.40E-01, 4.3E+03 / ! ROLF SANDERS COMPILATION (1999)/Moore et al. (1995)
DATA SUBNAME(175), A(175), E(175) / 'MIC ', 8.90E-01, 4.3E+03 / ! ROLF SANDERS COMPILATION (1999)/Moore et al. (1995)
DATA SUBNAME(176), A(176), E(176) / 'MIB ', 8.90E-01, 4.3E+03 / ! Same as MIC, Final Report to TCEQ, Environ International, 2012
DATA SUBNAME(177), A(177), E(177) / 'MI2 ', 2.30E+00, 5.0E+03 / ! ROLF SANDERS COMPILATION (1999)/Moore et al. (1995)
DATA SUBNAME(178), A(178), E(178) / 'BRO ', 7.10E-01, 0.0E+00 / ! Parrella et al. (2012)
DATA SUBNAME(179), A(179), E(179) / 'HOBR ', 6.10E+03, 6.0E+03 / ! Sherwen et al., 2016
DATA SUBNAME(180), A(180), E(180) / 'HBR ', 7.50E-01, 6.1E+03 / ! A from Schweitzer et al. (2000) and E from Chmeides and Stelson (1992) - ROLF SANDERS COMPILATION (1999)
DATA SUBNAME(181), A(181), E(181) / 'BR2 ', 7.60E-01, 4.1E+03 / ! Dean et al. (1992)
DATA SUBNAME(182), A(182), E(182) / 'BRNO3 ', 1.00E+30, 0.0E+00 / ! Sander (2015)
DATA SUBNAME(183), A(183), E(183) / 'MB3 ', 1.40E+00, 5.0E+03 / ! ROLF SANDERS COMPILATION (1999)/Moore et al. (1995)
DATA SUBNAME(184), A(184), E(184) / 'CH3BR ', 1.50E-01, 0.0E+00 / ! ROLF SANDERS COMPILATION (1999)/Yaws and Yang et al. (1992)
DATA SUBNAME(185), A(185), E(185) / 'MB2 ', 9.30E-01, 4.4E+03 / ! ROLF SANDERS COMPILATION (1999)/Moore et al. (1995)
DATA SUBNAME(186), A(186), E(186) / 'MB2C ', 7.30E-01, 4.9E+03 / ! ROLF SANDERS COMPILATION (1999)/Moore et al. (1995)
DATA SUBNAME(187), A(187), E(187) / 'MBC2 ', 4.00E-01, 4.7E+03 / ! ROLF SANDERS COMPILATION (1999)/Moore et al. (1995)
DATA SUBNAME(188), A(188), E(188) / 'MBC ', 8.90E-01, 4.3E+03 / ! Same as MIC
DATA SUBNAME(189), A(189), E(189) / 'BRNO2 ', 3.00E-01, 0.0E+00 / ! Frenzel et al. (1998)
DATA SUBNAME(190), A(190), E(190) / 'BRCL ', 9.70E-01, 0.0E+00 / ! Sherwen et al., 2016
DATA SUBNAME(191), A(191), E(191) / 'ICL ', 1.10E+02, 2.1E+03 / ! Sherwen et al., 2016
DATA SUBNAME(192), A(192), E(192) / 'DMS ', 4.80E-01, 3.1E+03 / ! ROLF SANDERS COMPILATION (1999)/De Bryuyn et al. (1995)
DATA SUBNAME(193), A(193), E(193) / 'MSA ', 7.70E+04, 0.0E+00 / ! Meylan and Howard (1991), inverse of the value is used due to unit conversion
DATA SUBNAME(194), A(194), E(194) / 'XYLENE ', 1.90E-01, 4.2E+03 / ! .35/.3/.35 m/o/p, Sander ACP 2015, Staudinger and Roberts (2001) for m; Fogg and Sangster (2003) for o and p
DATA SUBNAME(195), A(195), E(195) / 'ETHYLBENZENE ', 1.42E-01, 4.8E+03 / ! Sander ACP 2015, Fogg Sangster (2003)
DATA SUBNAME(196), A(196), E(196) / 'ACRYACID ', 3.141E+03, 0.0E+00 / ! Sander ACP 2015, Lide Frederikse (1995)
DATA SUBNAME(197), A(197), E(197) / 'ACETONITRILE ', 5.269E+01, 4.0E+03 / ! Sander ACP 2015, Sander et al (2011)
DATA SUBNAME(198), A(198), E(198) / 'CHLOROPRENE ', 4.760E+00, 0.0E+00 / ! Sander ACP 2015, Mackay et al. (1993)
DATA SUBNAME(199), A(199), E(199) / 'METHCHLORIDE ', 1.320E-01, 3.3E+03 / ! Sander ACP 2015, Sander et al. (2011)
DATA SUBNAME(200), A(200), E(200) / 'CARBSULFIDE ', 2.130E-02, 3.3E+03 / ! Sander ACP 2015, Warneck Williams (2012)
DATA SUBNAME(201), A(201), E(201) / '6_NITRO_O_CRESOL', 2.938E+01, 0.0E+00 / ! 6-methyl-2-nitrophenol from Sander ACP 2015, Tremp et. al (1992)
DATA SUBNAME(202), A(202), E(202) / 'SVMT1 ', 7.1E+11, 6.0E+03 / ! est based on Hodzic 2014 GRL
DATA SUBNAME(203), A(203), E(203) / 'SVMT2 ', 8.9E+10, 6.0E+03 / ! est based on Hodzic 2014 GRL
DATA SUBNAME(204), A(204), E(204) / 'SVMT3 ', 1.1E+10, 6.0E+03 / ! est based on Hodzic 2014 GRL
DATA SUBNAME(205), A(205), E(205) / 'SVMT4 ', 1.4E+09, 6.0E+03 / ! est based on Hodzic 2014 GRL
DATA SUBNAME(206), A(206), E(206) / 'SVMT5 ', 1.8E+08, 6.0E+03 / ! est based on Hodzic 2014 GRL
DATA SUBNAME(207), A(207), E(207) / 'SVMT6 ', 2.2E+07, 6.0E+03 / ! est based on Hodzic 2014 GRL
DATA SUBNAME(208), A(208), E(208) / 'SVMT7 ', 2.8E+06, 6.0E+03 / ! est based on Hodzic 2014 GRL
DATA SUBNAME(209), A(209), E(209) / 'SVAVB1 ', 5.5E+09, 6.0E+03 / ! est based on Hodzic 2014 GRL
DATA SUBNAME(210), A(210), E(210) / 'SVAVB2 ', 7.9E+07, 6.0E+03 / ! est based on Hodzic 2014 GRL
DATA SUBNAME(211), A(211), E(211) / 'SVAVB3 ', 1.2E+07, 6.0E+03 / ! est based on Hodzic 2014 GRL
DATA SUBNAME(212), A(212), E(212) / 'SVAVB4 ', 1.8E+06, 6.0E+03 / ! est based on Hodzic 2014 GRL
DATA SUBNAME(213), A(213), E(213) / 'CLNO3 ', 1.00E+30, 0.0E+00 / ! Sander (2015)
DATA SUBNAME(214), A(214), E(214) / 'IBR ', 2.43E+01, 4.9E+03 / ! Sherwen et al., 2016
DATA SUBNAME(215), A(215), E(215) / 'FMBR ', 7.40E+01, 0.0E+00 / ! Sander, R. ACP (2015), krysztofiak et al. (2012)
DATA SUBNAME(216), A(216), E(216) / 'CLO ', 7.00E-03, 0.0E+00 / ! Sander et al., ACP, 2015
DATA SUBNAME(217), A(217), E(217) / 'BENAPY ', 2.00E+03, 4.7E+03 / ! benzo[a]pyrene Ma et al. (2010) and ten Hulscher et al. (1992) in Sander et al., ACP, 2015
DATA SUBNAME(218), A(218), E(218) / 'XYEOPERA ', 1.27E-01, 4.0E+03 / ! O-xylene T dep from Staudinger and Roberts 1996, CRACMM RepCmp (OPERA SAR)
DATA SUBNAME(219), A(219), E(219) / 'ROCIOXYOPERA ', 8.12E+00, 0.0E+00 / ! emission wt. CRACMM value (OPERA SAR)
DATA SUBNAME(220), A(220), E(220) / 'UALDOPERA ', 44.0E+00, 0.0E+00 / ! CRACMM RepCmp value (OPERA SAR)
DATA SUBNAME(221), A(221), E(221) / 'OLTOPERA ', 5.09E-03, 0.0E+00 / ! CRACMM RepCmp value (OPERA SAR)
DATA SUBNAME(222), A(222), E(222) / 'OLIOPERA ', 4.85E-03, 0.0E+00 / ! CRACMM RepCmp value (OPERA SAR)
DATA SUBNAME(223), A(223), E(223) / 'BENOPERA ', 0.18E+00, 0.0E+00 / ! CRACMM RepCmp value (OPERA SAR)
DATA SUBNAME(224), A(224), E(224) / 'PHENOPERA ', 1.83E+04, 0.0E+00 / ! CRACMM RepCmp value (OPERA SAR)
DATA SUBNAME(225), A(225), E(225) / 'TOLOPERA ', 0.15E+00, 0.0E+00 / ! CRACMM RepCmp value (OPERA SAR)
DATA SUBNAME(226), A(226), E(226) / 'CSLOPERA ', 1.42E+03, 0.0E+00 / ! CRACMM RepCmp value (OPERA SAR)
DATA SUBNAME(227), A(227), E(227) / 'XYMOPERA ', 0.14E+00, 0.0E+00 / ! CRACMM RepCmp value (OPERA SAR)
DATA SUBNAME(228), A(228), E(228) / 'ISOOPERA ', 1.86E-02, 0.0E+00 / ! CRACMM RepCmp value (OPERA SAR)
DATA SUBNAME(229), A(229), E(229) / 'APIOPERA ', 7.49E-03, 0.0E+00 / ! CRACMM RepCmp value (OPERA SAR)
DATA SUBNAME(230), A(230), E(230) / 'LIMOPERA ', 4.44E-02, 0.0E+00 / ! CRACMM RepCmp value (OPERA SAR)
DATA SUBNAME(231), A(231), E(231) / 'ORA2OPERA ', 9.95E+03, 0.0E+00 / ! CRACMM RepCmp value (OPERA SAR)
DATA SUBNAME(232), A(232), E(232) / 'ACROOPERA ', 8.28E+00, 0.0E+00 / ! CRACMM RepCmp value (OPERA SAR)
DATA SUBNAME(233), A(233), E(233) / 'BDE13OPERA ', 2.42E-02, 0.0E+00 / ! CRACMM RepCmp value (OPERA SAR)
DATA SUBNAME(234), A(234), E(234) / 'PROGOPERA ', 1.65E+04, 0.0E+00 / ! CRACMM RepCmp value (OPERA SAR)
DATA SUBNAME(235), A(235), E(235) / 'FURANOPERA ', 5.11E+03, 0.0E+00 / ! CRACMM RepCmp value (OPERA SAR)
DATA SUBNAME(236), A(236), E(236) / 'SLOWROCOPERA ', 1.95E+00, 0.0E+00 / ! emission wt. CRACMM value (OPERA SAR)
DATA SUBNAME(237), A(237), E(237) / 'SESQOPERA ', 1.07E-01, 0.0E+00 / ! CRACMM RepCmp value (OPERA SAR)
DATA SUBNAME(238), A(238), E(238) / 'NAPHOPERA ', 2.28E+00, 0.0E+00 / ! CRACMM RepCmp value (OPERA SAR)
DATA SUBNAME(239), A(239), E(239) / 'HC3OPERA ', 2.55E-03, 0.0E+00 / ! CRACMM RepCmp value (OPERA SAR)
DATA SUBNAME(240), A(240), E(240) / 'HC5OPERA ', 8.04E-04, 0.0E+00 / ! CRACMM RepCmp value (OPERA SAR)
DATA SUBNAME(241), A(241), E(241) / 'HC10OPERA ', 6.52E-03, 0.0E+00 / ! CRACMM RepCmp value (OPERA SAR)
DATA SUBNAME(242), A(242), E(242) / 'ORA1OPERA ', 5.95E+03, 0.0E+00 / ! CRACMM RepCmp value (OPERA SAR)
DATA SUBNAME(243), A(243), E(243) / 'MCTOPERA ', 5.80E+03, 0.0E+00 / ! CRACMM RepCmp value (OPERA SAR)
DATA SUBNAME(244), A(244), E(244) / 'FURANONEOPERA ', 7.87E+04, 0.0E+00 / ! CRACMM RepCmp value (OPERA SAR)
DATA SUBNAME(245), A(245), E(245) / 'IPCOPERA ', 4.72E+05, 0.0E+00 / ! CRACMM RepCMP value (OPERA SAR)
DATA SUBNAME(246), A(246), E(246) / 'IPNOPERA ', 4.69E+04, 0.0E+00 / ! CRACMM RepCMP value (OPERA SAR)
DATA SUBNAME(247), A(247), E(247) / 'VROCN2OXY2OPERA ', 1.15E+05, 0.0E+00 / ! CRACMM RepCMP value (OPERA SAR)
DATA SUBNAME(248), A(248), E(248) / 'VROCN2OXY4OPERA ', 9.71E+05, 0.0E+00 / ! CRACMM RepCMP value (OPERA SAR)
DATA SUBNAME(249), A(249), E(249) / 'VROCN2OXY8OPERA ', 3.80E+06, 0.0E+00 / ! CRACMM RepCMP value (OPERA SAR)
DATA SUBNAME(250), A(250), E(250) / 'VROCN1OXY1OPERA ', 2.14E+04, 0.0E+00 / ! CRACMM RepCMP value (OPERA SAR)
DATA SUBNAME(251), A(251), E(251) / 'VROCN1OXY3OPERA ', 2.87E+06, 0.0E+00 / ! CRACMM RepCMP value (OPERA SAR)
DATA SUBNAME(252), A(252), E(252) / 'VROCN1OXY6OPERA ', 1.01E+06, 0.0E+00 / ! CRACMM RepCMP value (OPERA SAR)
DATA SUBNAME(253), A(253), E(253) / 'VROCP0OXY2OPERA ', 4.03E+05, 0.0E+00 / ! CRACMM RepCMP value (OPERA SAR)
DATA SUBNAME(254), A(254), E(254) / 'VROCP0OXY4OPERA ', 8.55E+05, 0.0E+00 / ! CRACMM RepCMP value (OPERA SAR)
DATA SUBNAME(255), A(255), E(255) / 'VROCP1OXY1OPERA ', 4.52E+04, 0.0E+00 / ! CRACMM RepCMP value (OPERA SAR)
DATA SUBNAME(256), A(256), E(256) / 'VROCP1OXY3OPERA ', 1.02E+04, 0.0E+00 / ! CRACMM RepCMP value (OPERA SAR)
DATA SUBNAME(257), A(257), E(257) / 'VROCP2OXY2OPERA ', 4.93E+03, 0.0E+00 / ! CRACMM RepCMP value (OPERA SAR)
DATA SUBNAME(258), A(258), E(258) / 'VROCP3OXY2OPERA ', 1.10E+02, 0.0E+00 / ! CRACMM RepCMP value (OPERA SAR)
DATA SUBNAME(259), A(259), E(259) / 'VROCP4OXY2OPERA ', 6.45E+02, 0.0E+00 / ! CRACMM RepCMP value (OPERA SAR)
DATA SUBNAME(260), A(260), E(260) / 'VROCP5OXY1OPERA ', 1.57E+00, 0.0E+00 / ! CRACMM RepCMP value (OPERA SAR)
DATA SUBNAME(261), A(261), E(261) / 'VROCP6OXY1OPERA ', 1.37E+00, 0.0E+00 / ! CRACMM RepCMP value (OPERA SAR)
DATA SUBNAME(262), A(262), E(262) / 'VROCP5AROOPERA ', 4.15E-01, 0.0E+00 / ! CRACMM RepCmp value (OPERA SAR)
DATA SUBNAME(263), A(263), E(263) / 'VROCP6AROOPERA ', 1.87E-01, 0.0E+00 / ! CRACMM RepCmp value (OPERA SAR)
DATA SUBNAME(264), A(264), E(264) / 'VROCN2ALKOPERA ', 1.34E+03, 0.0E+00 / ! CRACMM RepCmp value (OPERA SAR)
DATA SUBNAME(265), A(265), E(265) / 'VROCN1ALKOPERA ', 1.34E+03, 0.0E+00 / ! CRACMM RepCmp value (OPERA SAR)
DATA SUBNAME(266), A(266), E(266) / 'VROCP0ALKOPERA ', 1.33E+03, 0.0E+00 / ! CRACMM RepCmp value (OPERA SAR)
DATA SUBNAME(267), A(267), E(267) / 'VROCP1ALKOPERA ', 1.33E+03, 0.0E+00 / ! CRACMM RepCmp value (OPERA SAR)
DATA SUBNAME(268), A(268), E(268) / 'VROCP2ALKOPERA ', 1.17E+03, 0.0E+00 / ! CRACMM RepCmp value (OPERA SAR)
DATA SUBNAME(269), A(269), E(269) / 'VROCP3ALKOPERA ', 6.10E+02, 0.0E+00 / ! CRACMM RepCmp value (OPERA SAR)
DATA SUBNAME(270), A(270), E(270) / 'VROCP4ALKOPERA ', 2.94E+01, 0.0E+00 / ! CRACMM RepCmp value (OPERA SAR)
DATA SUBNAME(271), A(271), E(271) / 'VROCP5ALKOPERA ', 5.41E-02, 0.0E+00 / ! CRACMM RepCmp value (OPERA SAR)
DATA SUBNAME(272), A(272), E(272) / 'VROCP6ALKOPERA ', 6.90E-03, 0.0E+00 / ! CRACMM RepCmp value (OPERA SAR)
DATA SUBNAME(273), A(273), E(273) / 'STYOPERA ', 3.89E-01, 0.0E+00 / ! CRACMM RepCmp value (OPERA SAR)
DATA SUBNAME(274), A(274), E(274) / 'EBZOPERA ', 1.27E-01, 4.0E+03 / ! O-xylene T dep from Staudinger and Roberts 1996, CRACMM RepCmp (OPERA SAR)
DATA SUBNAME(275), A(275), E(275) / 'XYLOPERA ', 0.14E+00, 0.0E+00 / ! CRACMM RepCmp value (OPERA SAR)
DATA SUBNAME(276), A(276), E(276) / 'INALDOPERA ', 1.00E+05, 0.0E+00 / ! CRACMM RepCMP value (OPERA SAR)
DATA SUBNAME(277), A(277), E(277) / 'IPXOPERA ', 1.55E+07, 0.0E+00 / ! CRACMM RepCMP value (OPERA SAR)
DATA B( LSO2 ), D( LSO2 ) / 1.30E-02, 1.96E+03 / ! SO2*H2O<=>HSO3+H : Smith and Martell (1976)
DATA B( LHSO3 ), D( LHSO3 ) / 6.60E-08, 1.50E+03 / ! HSO3<=>SO3+H : Smith and Martell (1976)
DATA B( LHNO2 ), D( LHNO2 ) / 5.10E-04, -1.26E+03 / ! HNO2(aq)<=>NO2+H : Schwartz and White (1981)
DATA B( LHNO3 ), D( LHNO3 ) / 1.54E+01, 8.70E+03 / ! HNO3(aq)<=>NO3+H : Schwartz (1984)
DATA B( LCO2 ), D( LCO2 ) / 4.30E-07, -1.00E+03 / ! CO2*H2O<=>HCO3+H : Smith and Martell (1976)
DATA B( LHCO3 ), D( LHCO3 ) / 4.68E-11, -1.76E+03 / ! HCO3<=>CO3+H : Smith and Martell (1976)
DATA B( LH2O2 ), D( LH2O2 ) / 2.20E-12, -3.73E+03 / ! H2O2(aq)<=>HO2+H : Smith and Martell (1976)
DATA B( LHCOOH ), D( LHCOOH ) / 1.80E-04, -2.00E+01 / ! HCOOH(aq)<=>HCOO+H : Martell and Smith (1977)
DATA B( LHO2 ), D( LHO2 ) / 3.50E-05, 0.00E+00 / ! HO2(aq)<=>H+O2 : Perrin (1982)
DATA B( LNH4OH ), D( LNH4OH ) / 1.70E-05, -4.50E+02 / ! NH4*OH<=>NH4+OH : Smith and Martell (1976)
DATA B( LH2O ), D( LH2O ) / 1.00E-14, -6.71E+03 / ! H2O<=>H+OH : Smith and Martell (1976)
DATA B( LATRA ), D( LATRA ) / 2.09E-02, 0.00E+00 / ! C8H14ClN5<=>C8H13ClN5+H : Weber (1970)
DATA B( LCL2 ), D( LCL2 ) / 5.01E-04, 0.00E+00 / ! CL2*H2O <=> HOCL + H + CL : LIN AND PEHKONEN, JGR, 103, D21, 28093-28102, NOVEMBER 20, 1998. ALSO SEE NOTE BELOW
DATA B( LHOCL ), D( LHOCL ) / 3.16E-08, 0.00E+00 / ! HOCL <=>H + OCL : LIN AND PEHKONEN, JGR, 103, D21, 28093-28102, NOVEMBER 20, 1998
DATA B( LHCL ), D( LHCL ) / 1.74E+06, 6.90E+03 / ! HCL <=> H + CL : Marsh and McElroy (1985)
DATA B( LHYDRAZINE), D( LHYDRAZINE) / 1.11E-08, 0.00E+00 / ! HYDRAZINE <=> HYDRAZINE+ + OH- : Moliner and Street (1989)
DATA B( LHBR ), D( LHBR ) / 1.00E+09, 0.00E+00 / ! HBR <=> H + BR : Schweitzer et al. (2000)
DATA B( LHI ), D( LHI ) / 3.20E+09, 0.00E+00 / ! HI <=> H + I : Schweitzer et al. (2000)
DATA B( LACRYACID ), D( LACRYACID ) / 5.62E-05, 0.00E+00 / ! CH3C(O)OH <=> H + CH3C(O)O : Riddick et al. (1985)
!-------------------------------------------------------------------------------
! Note for dissociation constant for equation 14: CL2*H2O <=> HOCL + H + CL
! Need aqueous [CL-] concentration to calculate effective henry's law coefficient
! Used a value of 2.0 mM following Lin and Pehkonen, JGR, 103, D21, 28093-28102, November 20, 1998
!-------------------------------------------------------------------------------
C...........EXTERNAL FUNCTIONS:
C-----------------------------------------------------------------------
SPC = 0
DO S = 1, MXSPCS
IF( CNAME .EQ. SUBNAME( S ) )THEN
SPC = S
EXIT
END IF
END DO
C...error if species not found in table
IF ( SPC .LE. 0 ) THEN
XMSG = TRIM( CNAME ) // ' not found in Henry''s '//
& ' Law Constant table in routine HLCONST.'
CALL M3EXIT ( PNAME, 0, 0, XMSG, XSTAT2 )
END IF
C...compute the Henry's Law Constant
TFAC = ( 298.0 - TEMP) / ( 298.0 * TEMP )
KH = A( SPC ) * EXP( E( SPC ) * TFAC )
HLCONST = KH
C...compute the effective Henry's law constants
IF ( EFFECTIVE ) THEN
IF ( HPLUS .LE. 0.0 ) THEN
XMSG = 'Negative or Zero [H+] concentration specified ' //
& 'in HLCONST '
CALL M3EXIT ( PNAME, 0, 0, XMSG, XSTAT2 )
END IF
HPLUSI = 1.0 / HPLUS
HPLUS2I = HPLUSI * HPLUSI
C...assign a value for clminus. use 2.0 mM based on Lin and Pehkonene, 1998, JGR
CLMINUS = 2.0E-03 ! chlorine ion conc [CL-]
CLMINUSI = 1.0 / CLMINUS ! 1 / CLMINUS
CHECK_NAME: SELECT CASE ( CNAME )
CASE ('SO2') ! SO2H2O <=> HSO3- + H+
! & HSO3- <=> SO3= + H+
AKEQ1 = B( LSO2 ) * EXP( D( LSO2 ) * TFAC )
AKEQ2 = B( LHSO3 ) * EXP( D( LHSO3 ) * TFAC )
HLCONST = KH * ( 1.0 + AKEQ1 * HPLUSI + AKEQ1 * AKEQ2 * HPLUS2I )
CASE ('HNO2') ! HNO2(aq) <=> NO2- + H+
AKEQ1 = B( LHNO2 ) * EXP( D( LHNO2 ) * TFAC )
HLCONST = KH * ( 1.0 + AKEQ1 * HPLUSI )
CASE ('HNO3') ! HNO3(aq) <=> NO3- + H+
AKEQ1 = B( LHNO3 ) * EXP( D( LHNO3 ) * TFAC )
HLCONST = KH * ( 1.0 + AKEQ1 * HPLUSI )
CASE ('CO2') ! CO2H2O <=> HCO3- + H+
! & HCO3- <=> CO3= + H+
AKEQ1 = B( LCO2 ) * EXP( D( LCO2 ) * TFAC )
AKEQ2 = B( LHCO3 ) * EXP( D( LHCO3 ) * TFAC )
HLCONST = KH
& * ( 1.0 + AKEQ1 * HPLUSI + AKEQ1 * AKEQ2 * HPLUS2I )
CASE ('H2O2') ! H2O2(aq) <=> HO2- + H+
AKEQ1 = B( LH2O2 ) * EXP( D( LH2O2 ) * TFAC )
HLCONST = KH * ( 1.0 + AKEQ1 * HPLUSI )
CASE ('FORMIC_ACID') ! HCOOH(aq) <=> HCOO- + H+
AKEQ1 = B( LHCOOH ) * EXP( D( LHCOOH ) * TFAC )
HLCONST = KH * ( 1.0 + AKEQ1 * HPLUSI )
CASE ('HO2') ! HO2(aq) <=> H+ + O2-
AKEQ1 = B( LHO2 ) * EXP( D( LHO2 ) * TFAC )
HLCONST = KH * ( 1.0 + AKEQ1 * HPLUSI )
CASE ('NH3') ! NH4OH <=> NH4+ + OH-
AKEQ1 = B( LNH4OH ) * EXP( D( LNH4OH ) * TFAC )
AKEQ2 = B( LH2O ) * EXP( D( LH2O ) * TFAC )
OHION = AKEQ2 * HPLUSI
HLCONST = KH * ( 1.0 + AKEQ1 / OHION )
CASE ('HYDRAZINE') ! HYDRAZINE <=> HYDRAZINE+ + OH-
AKEQ1 = B( LHYDRAZINE ) * EXP( D( LHYDRAZINE ) * TFAC )
AKEQ2 = B( LH2O ) * EXP( D( LH2O ) * TFAC )
OHION = AKEQ2 * HPLUSI
HLCONST = KH * ( 1.0 + AKEQ1 / OHION )
CASE ('ATRA', 'DATRA') ! ATRA(aq) <=> ATRA- + H
! or DATRA(aq) <=> DATRA- + H
AKEQ1 = B( LATRA ) * EXP( D( LATRA ) * TFAC )
HLCONST = KH * ( 1.0 + AKEQ1 * HPLUSI )
CASE ( 'CL2' ) ! CL2*H2O <=> HOCL + H + CL
! HOCL <=>H + OCL
AKEQ1 = B( LCL2 ) * EXP( D( LCL2 ) * TFAC )
AKEQ2 = B( LHOCL ) * EXP( D( LHOCL ) * TFAC )
HLCONST = KH * ( 1.0 + AKEQ1 * HPLUSI * CLMINUSI
& + AKEQ1 * AKEQ2 * HPLUS2I * CLMINUSI )
CASE ( 'HCL' ) ! HCL <=> H+ + CL-
AKEQ1 = B( LHCL ) * EXP( D( LHCL ) * TFAC )
HLCONST = KH * ( 1.0 + AKEQ1 * HPLUSI )
CASE ( 'HOCL' ) ! HOCL <=> H+ + OCL-
AKEQ1 = B( LHOCL ) * EXP( D( LHOCL ) * TFAC )
HLCONST = KH * ( 1.0 + AKEQ1 * HPLUSI )
CASE ( 'HBR' ) ! HBR <=> H+ + BR-
AKEQ1 = B( LHBR ) * EXP( D( LHBR ) * TFAC )
HLCONST = KH * ( 1.0 + AKEQ1 * HPLUSI )
CASE ( 'HI' ) ! HI <=> H+ + I-
AKEQ1 = B( LHI ) * EXP( D( LHI ) * TFAC )
HLCONST = KH * ( 1.0 + AKEQ1 * HPLUSI )
CASE ( 'ACRYACID' ) ! CH3C(O)OH <=> H + CH3C(O)O
AKEQ1 = B( LACRYACID ) * EXP( D( LACRYACID ) * TFAC )
HLCONST = KH * ( 1.0 + AKEQ1 * HPLUSI )
END SELECT CHECK_NAME
END IF
RETURN
END