Guidelines on remediation of contaminated sites
Appendix 5.5
Physical and chemical data
In connection with calculations of indoor air or outdoor air, soil gas concentration can be estimated on the basis of analyses of soil or water samples by means of the principle of fugacity.
For the substance groups:
 | monoaramtic hydrocarbons, |
| polycyclic aromatic hydrocarbons, |
| aliphatic hydrocarbons, |
| chlorinated aliphatics |
the chemical data for:
| molecular weight |
| vapour pressure |
| water solubility |
| octanol-water distribution coefficient |
are listed in the following.
For phenols, the chemical substances mentioned above as well as the acid dissociation constant are listed.
The chemical constants
| molecular weight |
| vapour pressure |
| water solubility |
| octanol-water distribution coefficient |
| acid-dissociation constant |
are from Miljøstyrelsens Projekt om jord og grundvand (‘The Environmental Protection Agency Project on soil and groundwater’) No. 20. /1/.
Diffusion coefficients are taken from Lugg /2/ or estimated on the basis of the following formula from Miljøstyrelsens Projekt om jord og grundvand (‘The Environmental Protection Agency Project on soil and groundwater’), formula 1, No. 20. /1/.
where
D1 and D2 = contaminant diffusion coefficients in air (m2/s).
m1 and m2 = contaminant molecular weights (g/mol).
Table 1
Chemical data for monoaromatic hydrocarbons
Substance name |
Molecular weight |
Vapour pressure |
Water solubility |
Octanol-water coefficient |
Diffusion coefficient in air |
|
m |
p |
S |
log Kow |
DL |
|
g/mol |
Pa |
mg/l |
- |
m2 /s |
Benzene |
78.1 |
12700 |
1760 |
2.1 |
9.3 × 10-6 |
Toluene |
92.1 |
3800 |
550 |
2.7 |
8.5 × 10-6 |
o-Xylene |
106.2 |
880 |
180 |
3.1 |
7.3 × 10-6 |
m-Xylene |
106.2 |
1110 |
160 |
3.2 |
6.9 × 10-6 |
p-Xylene |
106.2 |
1170 |
200 |
3.2 |
6.7 × 10-6 |
1,2,3-Tri- |
120.2 |
202 |
66 |
3.6 |
7.1 × 10-6 *) |
1,3,5-Tri- |
120.2 |
328 |
50-173 |
3.4 |
7.1 × 10-6 *) |
1,2,4-Tri- |
120.2 |
271 |
66 |
3.6 |
7.1 × 10-6*) |
Ethylbenzene |
106.2 |
1270 |
170 |
3.2 |
7.6 × 10-6 |
1-Ethyl-2 |
120.2 |
330 |
40-93 |
3.5 |
7.1 × 10-6 *) |
1-Ethyl-4 |
120.2 |
493 |
95 |
3.6 |
7.1 × 10-6 *) |
*) Estimated on the basis of the diffusion coefficient of the ethylbenzene and
formula 1.
Table 2
Chemical data for polycyclic aromatic hydrocarbons
Substance name |
Mole-cular weight |
Vapour pressure |
Water solubility |
Octanol-water distribution coefficient |
Diffusion coefficient in air |
|
m |
p |
S |
log Kow |
DL |
|
g/mol |
Pa |
mg/l |
- |
m2/s |
Naphthalene |
128.2 |
10.4 |
31.0 |
3.36 |
6.9 × 10-6 *) |
1-methylnaphthalene |
142.2 |
8.8 |
28.5 |
3.87 |
6.5 × 10-6 *) |
2-methylnaphthalene |
142.2 |
9.0 |
25.4 |
3.86 |
6.5 × 10-6 *) |
Biphenyl |
154.2 |
1.3 |
7.5 |
4.1 |
6.3 × 10-6 *) |
Acenaphthylene |
154.2 |
0.90 |
3.93 |
4.1 |
6.3 × 10-6 *) |
Acenaphthene |
154.2 |
0.30 |
3.42 |
3.92 |
6.3 × 10-6 *) |
Fluorene |
166.2 |
0.090 |
1.98 |
4.18 |
6.0 × 10-6 *) |
Phenanthrene |
178.2 |
0.016 |
1.2 |
4.57 |
5.8 × 10-6 *) |
Anthracene |
178.2 |
1.4·10-3 |
0.041 |
4.54 |
5.8 × 10-6 *) |
Fluoranthene |
202.3 |
1.3·10-3 |
0.21 |
5.22 |
5.5 × 10-6 *) |
Pyrene |
202.3 |
6.1·10-4 |
0.14 |
5.18 |
5.5 × 10-6 *) |
Benzyl(a)anthracene |
228.3 |
2.7·10-5 |
0.014 |
5.61 |
5.2 × 10-6 *) |
Chrysene |
228.3 |
8.4·10-7 |
2.0·10-3 |
5.91 |
5.2 × 10-6 *) |
Benzyl(b) fluoranthene |
252.3 |
5.0·10-7 |
1.5·10-3 |
6.57 |
4.9 × 10-6 *) |
Benzyl(k) fluoranthene |
252.3 |
1.3·10-8 |
8.0·10-4 |
6.84 |
4.9 × 10-6 *) |
Benzyl(e)pyrene |
252.3 |
7.4·10-7 |
4.0·10-3 |
6.44 |
4.9 × 10-6 *) |
Benzyl(a)pyrene |
252.3 |
7.3·10-7 |
3.8·10-5 |
6.50 |
4.9 × 10-6 *) |
Benzyl(g,h,i)perylene |
276.3 |
1.3·10-8 |
2.6·10-4 |
6.90 |
4.7 × 10-6 *) |
Dibenzyl(a,h) anthracene |
278.4 |
3.7·10-10 |
5.0·10-4 |
6.50 |
4.7 × 10-6 *) |
*) Estimated on the basis of the diffusion coefficient of the ethylene benzene and
formula 1.
Table 3
Chemical data for aliphatic hydrocarbons.
Substance name |
Mole-cular weight |
Vapour pressure |
Water solubility |
Octanol-water distribution coefficient |
Diffusion coefficient in air |
|
m |
p |
S |
log Kow |
DL |
|
g/mol |
Pa |
mg/l |
- |
m2/s |
Methane |
16.0 |
2.8·107 |
24.2 |
1.09 |
1.8 × 10-5*1) |
Ethane |
30.1 |
4.0·106 |
61.5 |
1.81 |
1.3 × 10-5 *1) |
Propane |
44.1 |
9.5·105 |
66.8 |
2.36 |
1.1 × 10-5 *1) |
n-Butane |
58.1 |
2.5·105 |
60.8 |
2.89 |
9.4 × 10-6 *1) |
n-Pentane |
72.2 |
7.0·104 |
40.6 |
3.62 |
8.4 × 10-6 |
n-Hexane |
86.2 |
2.1·104 |
12.8 |
4.11 |
7.3 × 10-6 |
n-Heptane |
100.2 |
6.2·103 |
3.10 |
4.66 |
6.2 × 10-6 |
n-Octane |
114.2 |
1.8·103 |
7.2·10-1 |
5.18 |
5.8 × 10-6 *3) |
Cyclopentane |
70.1 |
4.2·104 |
156 |
3.00 |
8.6 × 10-6 *1) |
Cyclohexane |
84.2 |
1.3·104 |
55 |
3.44 |
7.4 × 10-6 *2) |
Cycloheptane |
98.2 |
2.9·103 |
30 |
3.91 |
6.9 × 10-6 *2) |
Cyclo-octane |
112.2 |
7.5·102 |
7.9 |
4.47 |
5.8 × 10-6 *3) |
1-Hexene |
84.2 |
2.5·104 |
50 |
3.39 |
7.4 × 10-6 *2) |
1-Octene |
112.2 |
2.4·104 |
3.4 |
4.57 |
5.8 × 10-6 *3) |
*1) Estimated on the basis of the diffusion coefficient of pentane and formula 1
*2) Estimated on the basis of the diffusion coefficient of hexane and formula 1
*3) Estimated on the basis of the diffusion coefficient of heptane and formula 1
Table 4
Chemical data for chlorinated aliphatics.
Substance name |
Molecular weight |
Vapour pressure |
Water solubility |
Octanol-water distribution coefficient |
Diffusion coefficient in air |
|
m |
p |
S |
log Kow |
DL |
|
g/mol |
Pa |
mg/l |
- |
m2/s |
Chloromethane |
50.49 |
570,000 |
5,235 |
0.91 |
1.4 × 10-6 *1) |
Dichloromethane |
84.94 |
48,300 |
13,200 |
1.25 |
10.4 × 10-6 |
Trichloromethane |
119.38 |
26,244 |
8,700 |
1.97 |
8.8 × 10-6 *1) |
Tetrachloromethane |
153.82 |
15,250 |
780 |
2.64 |
8.3 × 10-6 |
Chloroethane |
64.52 |
133,000 |
5,700 |
1.43 |
1.1 × 10-5 *2) |
1,1-Dichloroethane |
98.96 |
30,260 |
4,767 |
1.79 |
9.2 × 10-6 |
1,1,1-Trichloroethane |
133.41 |
16,500 |
1,250 |
2.49 |
7.9 × 10-6 |
Chloroethylene |
62.5 |
354,600 |
2,763 |
1.38 |
1.3 × 10-5 *2) |
1,1-Dichloroethylene |
96.94 |
80,500 |
3,344 |
2.13 |
1.0 × 10-5 *3) |
cis-1,2-Dichloroethylene |
96.94 |
27,000 |
3,500 |
1.86 |
1.0 × 10-5 *3) |
trans-1,2-Dichlorethylene |
96.94 |
44,400 |
6,260 |
1.93 |
1.0 × 10-5 *3) |
Trichloroethylene |
131.39 |
9,900 |
1,400 |
2.53 |
8.8 × 10-6 |
Tetrachloroethylene |
165.83 |
2,415 |
240 |
2.88 |
8.0 × 10-6 |
*1) Estimated on the basis of the diffusion coefficient of dichloromethane and
formula 1.
*2) Estimated on the basis of the diffusion coefficient of 1,1-dichloroethane and formula
1.
*3) Estimated on the basis of the diffusion coefficient of trichloroethylene and formula
1.
Table 5
Chemical data for phenols.
Substance name |
Mole- cular weight |
Vapour pressure |
Water solu- bility |
Octanolwater distribution coefficient |
Acid dissociation constant |
Diffusion coefficient in air |
|
m |
p |
S |
log Kow |
pKa |
DL |
|
g/mol |
Pa |
mg/l |
- |
- |
m2/s |
Phenol |
94.1 |
26.7 |
84,000 |
1.5 |
10.0 |
8.5 × 10-6 *) |
o-Cresol |
108.1 |
32.0 |
24,500 |
2 |
10.3 |
7.9 × 10-6 *) |
p-Cresol |
108.1 |
14.7 |
23,000 |
2 |
10.3 |
7.9 × 10-6 *) |
2,4- |
122.2 |
13.1 |
4,200 |
2.4 |
10.6 |
7.5 × 10-6 *) |
2- |
128.6 |
189.3 |
28,500 |
2.2 |
8.5 |
7.3 × 10-6 *) |
2,4- |
163.0 |
16.0 |
4,500 |
3.1 |
7.9 |
6.5 × 10-6 *) |
2,4,5- |
197.5 |
2.9 |
1,200 |
3.9 |
7.4 |
5.9 × 10-6 *) |
2,4,6- |
197.5 |
2.3 |
800 |
3.1 |
7.4 |
5.9 × 10-6 *) |
Pentachloro- |
266.3 |
0.019 |
14 |
5.0 |
4.7 |
5.1 × 10-6 *) |
*) Estimated on the basis of the diffusion coefficient of benzene and formula 1.
References
| /1/ | Miljøstyrelsen. Projekt om jord og grundvand nr. 20, 1996:
Kemiske stoffers opførsel i jord og grundvand (The Environmental Protection Agency.
Project on soil and groundwater No. 20, 1996: Chemical Substance Behaviour in Soil and
Groundwater’) [Tilbage] |
| /2/ | Lugg, G.A. 1968: Diffusion Coefficients of Some Organic
and Other Vapor in Air. Analytical Chemistry, 40, 1072-1077. [Tilbage] |