Pyrene

Pyrene
SMILES
C1=CC2=C3C(=C1)C=CC4=CC=CC(=C43)C=C2
CAS number
129-00-0
Formula
C16 H10
Molecular weight
202.26g/mol
Melting point
150.4  tM/°C reference 1
Entropy of fusion
38.2  ΔfusS/J K-1 mol-1 reference 1

Vapor pressure

t/°C PS/Pa PL/Pa log (PL/Pa) method and notes reference
25 4.59E-5 0.0106 -1.97 EPI Suite estimation
25 3.55E-3 -2.45 Literature-derived value (LDV) 1
25 4.17E-3 -2.38 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 3.63E-3 -2.44 Literature-derived value (LDV) 1
25 3.09E-3 -2.51 Final adjusted value (FAV) 1

Henry's law constant

t/°C H/Pa m3 mol-1 KAW log (KAW) method and notes reference
25 1.35E-4 -3.87 EPI Suite estimation
25 5.37E-4 -3.27 Literature-derived value (LDV) 1
25 5.37E-4 -3.27 Final adjusted value (FAV) 1

Octanol-water partition ratio

t/°C KOW log (KOW) method and notes reference
25 8.51E+4 4.93 EPI Suite estimation
25 1.15E+5 5.06 Literature-derived value (LDV) 1
25 1.02E+5 5.01 Final adjusted value (FAV) 1

Octanol-air partition ratio

t/°C KOA log (KOA) method and notes reference
25 6.31E+8 8.8 EPI Suite estimation
25 6.17E+8 8.79 Literature-derived value (LDV) 1
25 7.24E+8 8.86 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.