Benzo(a)pyrene
- SMILES
- C1=CC=C2C3=C4C(=CC2=C1)C=CC5=C4C(=CC=C5)C=C3
- CAS number
- 50-32-8
- Formula
- C20 H12
- Molecular weight
- Melting point
-
- Entropy of fusion
-
|
35.8
|
ΔfusS/J K-1 mol-1
|
reference 1
|
Vapor pressure
| t/°C |
PS/Pa |
PL/Pa |
log (PL/Pa) |
method and notes |
reference |
| 25 |
1.31E-7 |
2.31E-5 |
-4.64 |
EPI Suite estimation |
|
| 25 |
|
1.41E-5 |
-4.85 |
Literature-derived value (LDV) |
1 |
| 25 |
|
7.94E-6 |
-5.1 |
Final adjusted value (FAV) |
1 |
Water solubility
| t/°C |
SWS/mol m-3 |
SWL/mol m-3 |
log (SWL/mol m-3) |
method and notes |
reference |
| 25 |
|
5.75E-5 |
-4.24 |
Literature-derived value (LDV) |
1 |
| 25 |
|
1.05E-4 |
-3.98 |
Final adjusted value (FAV) |
1 |
Henry's law constant
| t/°C |
H/Pa m3 mol-1 |
KAW |
log (KAW) |
method and notes |
reference |
| 25 |
|
1.78E-5 |
-4.75 |
EPI Suite estimation |
|
| 25 |
|
2.04E-5 |
-4.69 |
Literature-derived value (LDV) |
1 |
| 25 |
|
3.09E-5 |
-4.51 |
Final adjusted value (FAV) |
1 |
Octanol-water partition ratio
| t/°C |
KOW |
log (KOW) |
method and notes |
reference |
| 25 |
1.29E+6 |
6.11 |
EPI Suite estimation |
|
| 25 |
9.77E+5 |
5.99 |
Literature-derived value (LDV) |
1 |
| 25 |
1.12E+6 |
6.05 |
Final adjusted value (FAV) |
1 |
Octanol-air partition ratio
| t/°C |
KOA |
log (KOA) |
method and notes |
reference |
| 25 |
7.23E+10 |
10.9 |
EPI Suite estimation |
|
| 25 |
3.63E+11 |
11.6 |
Literature-derived value (LDV) |
1 |
| 25 |
3.02E+11 |
11.5 |
Final adjusted value (FAV) |
1 |
Half-life for degradation in air
| t/°C |
half-life/day |
method and notes |
reference |
| 25 |
0.2 |
EPI Suite estimation |
|
| 25 |
7.1 |
Suggested half-life class |
2 |
Half-life for degradation in water
| t/°C |
half-life/day |
method and notes |
reference |
| 25 |
60 |
EPI Suite estimation |
|
| 25 |
71 |
Suggested half-life class |
2 |
Half-life for degradation in soil
| t/°C |
half-life/day |
method and notes |
reference |
| 25 |
120 |
EPI Suite estimation |
|
| 25 |
710 |
Suggested half-life class |
2 |
Half-life for degradation in sediment
| t/°C |
half-life/day |
method and notes |
reference |
| 25 |
542 |
EPI Suite estimation |
|
| 25 |
2300 |
Suggested half-life class |
2 |
References
- 1.
- Ma, Y.G., Lei, Y.D., Xiao, H., Wania, F., Wang, W. J. Chem. Eng. Data 2010, 55, 819-825.
- 2.
- Mackay, D., Shiu, W.Y., Ma, K., Lee, S.C. Handbook of physical-chemical properties and environmental fate for organic chemicals. Volume I. CRC Press. 2006.
