Attachment A1

Peer Review of Organic Gas Emission Profiles

APPENDIX A: FURTHER DESCRIPTION OF METHODOLOGY USED TO PREDICT

HEADSPACE VAPOR COMPOSITION
For each of the pure compounds present in gasoline, the saturation pressure at 100 F (T=311 K)
was calculated using the Wagner equation:
a + b 1. 5 + c 3 + d 6
ln Pr =
1
where a, b, c, and d are constants specific to each species and =1- Tr. Pr and Tr are the reduced
pressure and temperature: Pr = Pi,sat/Pc and Tr = T/Tc where Pi,sat is the saturation vapor pressure
(atm), T is the temperature (K), and Pc and Tc are the critical pressure and temperature of pure
species i. Values of all parameters needed in the Wagner equation are tabulated in Appendix 1 of
Reid et al. (1987). For some compounds, the vapor pressure was estimated using alternate
equations such as Antoine or Frost-Kalkwarf-Thodos, again using data from Appendix 1 of Reid
et al. (1987).
The liquid fuel profiles that were provided specify composition in terms of weight fractions (wi)
instead of mole fractions (xi). The following formula was used to convert the liquid profiles
from mass to molar basis, using the molecular weights Mi for each species:
xi =

wi / M i
wi / Mi
i

Likewise the final headspace vapor composition profiles were converted from mole fraction (yi)
to weight fraction (wi) using the following formula:
wi =

yi Mi
.
yi Mi
i

Appendix B: Full Headspace Vapor Speciation Profiles

SAROAD
Number

45201
45202
45203
45209
98043
91098
98047
45216
91111
91121
45205
45204
45206
99912
99914
99915
98152
98182
45113
98153
91096
98154
91094
98179
45245
91100
45237
91113
91120
91116
45247
45208
45207
45225
45252
45257
45250
45251
45254
45253
91117
91119
98044
98046
91104
91108
91106
91103
91107
46751
91123
91124
91122
43242

Species Name

benzene
toluene
ethylbenzene
n-propylbenzene
isopropylbenzene (cumene)
n-butylbenzene
isobutylbenzene
sec-butylbenzene
s-pentylbenzene
n-hexylbenzene
m-xylene
o-xylene
p-xylene
1-methyl-3-ethylbenzene
1-methyl-4-ethylbenzene
1-methyl-2-ethylbenzene
1-methyl-3n-propylbenzene
1-methyl-4n-propylbenzene
1,3-diethylbenzene (meta)
1-methyl-3-isopropylbenzene
1-methyl-2-isopropylbenzene
1,2-diethylbenzene (ortho)
1-methyl-4-isopropylbenzene
1-ethyl-2n-propylbenzene
c11 dialkyl benzenes
1-methyl-4-t-butylbenzene
1,3-dipropylbenzene
1,2-isodipropylbenzene
1-methyl-4-n-pentylbenzene
1,3-n-dipropylbenzene
c12 dialkyl benzenes
1,2,4-trimethylbenzene
1,3,5-trimethylbenzene
1,2,3-trimethylbenzene
1,2-dimethyl-4-ethylbenzene
1,3-dimethyl-5-ethylbenzene
1,4-dimethyl-2-ethylbenzene
1,3-dimethyl-4-ethylbenzene
1,2-dimethyl-3-ethylbenzene
1,3-dimethyl-2-ethylbenzene
1,3,5-triethylbenzene
1,2,4-triethylbenzene
indan
naphthalene
1,2,3,5-tetramethylbenzene
2-methylindan
5-methylindan
1,2,4,5-tetramethylbenzene
4-methylindan
dihydronaphthalene
2-methylnaphthalene
1-methylnaphthalene
pentamethylbenzene
cyclopentane

MTBE 2%
wt %
headspace

ETOH 2%
wt %
headspace

ETOH 3.5%
wt %
headspace

NO OXY
wt %
headspace

0.64
1.36
0.16
0.01
0.00
0.00
0.00
0.00
0.00
0.00
0.23
0.11
0.12
0.04
0.01
0.01
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.03
0.02
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.25

0.80
1.31
0.15
0.01
0.00
0.00
0.00
0.00
0.00
0.00
0.22
0.11
0.12
0.03
0.01
0.01
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.03
0.02
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.22

0.80
1.24
0.14
0.01
0.00
0.00
0.00
0.00
0.00
0.00
0.21
0.10
0.11
0.03
0.01
0.01
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.03
0.01
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.21

0.69
0.86
0.10
0.01
0.00
0.00
0.00
0.00
0.00
0.00
0.14
0.07
0.08
0.02
0.01
0.01
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.02
0.01
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.32

11

Appendix B: Full Headspace Vapor Speciation Profiles

43262
43248
43261
91018
91019
91021
98057
91029
90064
91038
43116
91031
91032
91047
91050
98180
98181
91045
90116
91055
91033
98059
91041
91046
91077
91057
91061
91081
91066
91085
90120
91064
91074
98060
90101
43213
43225
43224
43223
98040
43245
98135
43211
43234
91000
91008
90063
91005
43267
91067
43216
43217
43228
43226
43227
43292
98004

methylcyclopentane
cyclohexane
methylcyclohexane
1-c-3-dimethylcyclopentane
1-t-3-dimethylcyclopentane
1-t-2-dimethylcyclopentane
ethylcyclopentane
1-c-2-dimethylcyclopentane
dimethylcyclopentane
1c,2t,3-trimethylcyclopentane
c8 cycloparaffins
1c,2t,4-trimethylcyclopentane
1t,2c,3-trimethylcyclopentane
t-1,2-dimethylcyclohexane
1c,2c,3-trimethylcyclopentane
cis-1,3-dimethylcyclohexane
trans-1,4-dimethylcyclohexane
t-2-ethylmethylcyclopentane
propylcyclopentane
c-1,2-dimethylcyclohexane
1,1,2-trimethylcyclopentane
trans-1,3-dimethylcyclohexane
1,1-dimethylcyclohexane
1,1-methylethylcyclopentane
i-butylcyclopentane
1,1,4-trimethylcyclohexane
c-1,c-3,5-trimethylcyclohexane
1,1-methylethylcyclohexane
c1,t2,t4-trimethylcyclohexane
n-butylcyclopentane
propylcyclohexane
1,1,3-trimethylcyclohexane
1,1,2-trimethylcyclohexane
trimethylcyclohexane
butylcyclohexane
1-butene
2-methyl-1-butene
1-pentene
3-methyl-1-butene
2-methyl-1-pentene
1-hexene
4-methyl-1-pentene
3-methyl-1-pentene
2,3-dimethyl-1-butene
3,3-dimethyl-1-pentene
4-methyl-1-hexene
2,4-dimethyl-1-pentene
5-methyl-1-hexene
1-nonene
2-methyl-1-octene
trans-2-butene
cis-2-butene
2-methyl-2-butene
trans-2-pentene
cis-2-pentene
cyclopentene
2-methyl-2-pentene

1.26
0.13
0.22
0.19
0.17
0.14
0.05
0.05
0.03
0.03
0.02
0.04
0.01
0.01
0.01
0.01
0.01
0.01
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.11
0.77
0.42
0.10
0.12
0.07
0.03
0.02
0.01
0.06
0.01
0.00
0.00
0.00
0.00
0.09
0.08
1.59
1.12
0.60
0.15
0.18

1.10
0.11
0.53
0.46
0.42
0.35
0.13
0.12
0.07
0.07
0.05
0.09
0.02
0.02
0.02
0.02
0.03
0.01
0.01
0.01
0.01
0.01
0.00
0.00
0.01
0.01
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.09
0.59
0.32
0.07
0.09
0.05
0.03
0.02
0.01
0.05
0.01
0.00
0.00
0.00
0.00
0.07
0.06
1.23
0.87
0.47
0.12
0.14

11

1.05
0.11
0.50
0.43
0.40
0.33
0.12
0.12
0.06
0.07
0.05
0.08
0.02
0.02
0.02
0.02
0.02
0.01
0.01
0.01
0.01
0.01
0.00
0.00
0.01
0.01
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.09
0.57
0.31
0.07
0.09
0.05
0.02
0.02
0.01
0.05
0.01
0.00
0.00
0.00
0.00
0.07
0.06
1.17
0.83
0.45
0.11
0.13

1.61
0.17
0.34
0.29
0.27
0.22
0.08
0.08
0.04
0.05
0.03
0.06
0.01
0.01
0.01
0.02
0.02
0.01
0.01
0.00
0.01
0.00
0.00
0.00
0.01
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.09
0.60
0.33
0.07
0.09
0.05
0.03
0.02
0.01
0.05
0.01
0.00
0.00
0.00
0.00
0.07
0.07
1.24
0.88
0.47
0.12
0.14

Appendix B: Full Headspace Vapor Speciation Profiles

92000
98034
43272
98035
98136
43293
98163
43273
98003
90029
91027
98006
91001
91026
91028
90031
90032
91024
91006
98007
91011
91017
43263
43250
43266
91084
91080
91092
90100
43243
90026
99999
43301
43302
43303
43378
43212
43220
43231
43232
43233
43235
43238
43241
43255
43214
98132
43229
43230
43295
43275
43300
43298
98140
43297
91039
98172

1-methylcyclopentene
trans-2-hexene
3-methylcyclopentene
cis-2-hexene
trans-3-hexene
4-methyl-trans-2-pentene
3-methyl-cis-2-pentene
cyclohexene
cis-3-hexene
3-methyl-cis-2-hexene
3-methyl-trans-2-hexene
trans-3-heptene
4,4-dimethyl-2-pentene
trans-2-heptene
cis-2-heptene
4-methyl-trans-2-hexene
3-methyl-trans-3-hexene
3-methyl-cis-3-hexene
2-methyl-trans-3-hexene
3-ethyl-2-pentene
3,4-dimethyl-2-pentene
5-methyl-cis-2-hexene
trans-2-octene
trans-4-octene
cis-2-octene
cis-3-nonene
trans-3-nonene
2,3-dimethyl-2-octene
trans-1,3-pentadiene
isoprene
1,3-cyclopentadiene
unidentified
methyl alcohol
ethyl alcohol
n-propyl alcohol
methyl t-butyl ether (MTBE)
n-butane
n-pentane
n-hexane
n-heptane
n-octane
n-nonane
n-decane
n-undecane
n-dodecane
isobutane
isopentane
2-methylpentane
3-methylpentane
3-methylhexane
2-methylhexane
3-ethylpentane
3-methylheptane
2-methylheptane
4-methylheptane
3-ethylhexane
3-methyloctane

0.16
0.16
0.10
0.08
0.08
0.10
0.04
0.03
0.03
0.06
0.05
0.05
0.02
0.02
0.02
0.02
0.02
0.01
0.01
0.01
0.01
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.07
0.03
0.02
0.00
0.09
0.00
0.03
15.20
9.49
5.11
1.08
0.48
0.06
0.01
0.00
0.00
0.00
2.23
36.51
5.10
2.54
1.10
1.08
0.10
0.10
0.10
0.04
0.01
0.01

0.12
0.12
0.08
0.06
0.06
0.08
0.03
0.02
0.02
0.04
0.04
0.04
0.02
0.02
0.02
0.01
0.01
0.01
0.01
0.01
0.01
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.05
0.02
0.02
0.00
0.04
9.35
0.01
0.00
10.31
4.48
0.94
0.63
0.08
0.01
0.00
0.00
0.00
2.92
32.03
4.48
2.23
2.67
2.61
0.25
0.24
0.23
0.10
0.02
0.03

11

0.12
0.12
0.08
0.06
0.06
0.07
0.03
0.02
0.02
0.04
0.04
0.03
0.02
0.02
0.02
0.01
0.01
0.01
0.01
0.01
0.01
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.05
0.02
0.02
0.00
0.02
9.56
0.01
0.00
10.36
4.50
0.95
0.63
0.08
0.01
0.00
0.00
0.00
2.92
32.17
4.50
2.24
2.68
2.62
0.25
0.24
0.23
0.10
0.02
0.03

0.12
0.12
0.08
0.06
0.07
0.08
0.03
0.02
0.02
0.04
0.04
0.04
0.02
0.02
0.02
0.01
0.01
0.01
0.01
0.01
0.01
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.05
0.02
0.02
0.00
0.08
0.00
0.03
0.00
7.42
6.54
1.38
0.38
0.05
0.00
0.00
0.00
0.00
1.74
46.78
6.54
3.26
1.72
1.67
0.16
0.15
0.15
0.06
0.01
0.02

Appendix B: Full Headspace Vapor Speciation Profiles

98146
98173
91071
90047
91090
91088
91089
91097
98130
98001
43291
43274
43271
90040
90042
43277
43278
98139
98138
91036
98150
91034
98171
98143
98145
91063
91069
91060
98144
98142
98176
98184
98149
98177
91086
98175
43160
43276
43279
43280
43296
98033
91053
98141
91059
45222
45223

2-methyloctane
4-methyloctane
3-ethylheptane
2-methylnonane
3-methylnonane
5-methylnonane
3-ethyloctane
3-ethylnonane
2,2-dimethylpropane
2,3-dimethylbutane
2,2-dimethylbutane
2,3-dimethylpentane
2,4-dimethylpentane
3,3-dimethylpentane
2,2-dimethylpentane
2,4-dimethylhexane
2,5-dimethylhexane
2,3-dimethylhexane
2,2-dimethylhexane
3-methyl-3-ethylpentane
3,4-dimethylhexane
2-methyl-3-ethylpentane
3,3-dimethylhexane
2,5-dimethylheptane
2,3-dimethylheptane
3,3-dimethylheptane
3,4-dimethylheptane
4,4-dimethylheptane
3,5-dimethylheptane
2,4-dimethylheptane
2,5-dimethyloctane
3,3-dimethyloctane
2,4-dimethyloctane
2,6-dimethyloctane
3,6-dimethyloctane
2,2-dimethyloctane
2,2,3-trimethylbutane
2,2,4-trimethylpentane
2,3,4-trimethylpentane
2,3,3-trimethylpentane
2,2,3-trimethylpentane
2,2,5-trimethylhexane
2,3,4-trimethylhexane
2,3,5-trimethylhexane
2,2,3,trimethylhexane
2,2,4-trimethylhexane
2,4,4-trimethylhexane

0.01
0.01
0.00
0.00
0.00
0.00
0.00
0.00
0.07
1.76
0.43
1.19
1.03
0.10
0.01
0.17
0.12
0.09
0.03
0.01
0.01
0.01
0.01
0.01
0.01
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.02
1.70
0.25
0.18
0.03
0.08
0.01
0.01
0.01
0.00
0.00

0.02
0.02
0.01
0.00
0.00
0.00
0.00
0.00
0.06
1.55
0.38
2.89
2.49
0.25
0.01
0.41
0.30
0.23
0.08
0.04
0.03
0.02
0.02
0.03
0.01
0.01
0.01
0.01
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.06
4.11
0.61
0.45
0.07
0.19
0.02
0.02
0.01
0.00
0.00

11

0.02
0.02
0.01
0.00
0.00
0.00
0.00
0.00
0.06
1.55
0.38
2.90
2.51
0.25
0.01
0.41
0.30
0.23
0.08
0.04
0.03
0.02
0.02
0.03
0.01
0.01
0.01
0.01
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.06
4.13
0.62
0.45
0.07
0.19
0.02
0.02
0.01
0.01
0.00

0.02
0.01
0.00
0.00
0.00
0.00
0.00
0.00
0.09
2.26
0.55
1.85
1.60
0.16
0.01
0.26
0.19
0.15
0.05
0.02
0.02
0.01
0.01
0.02
0.01
0.01
0.01
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.04
2.64
0.39
0.29
0.04
0.12
0.02
0.01
0.01
0.00
0.00