Hexachlrobutadiene

Hexachlrobutadiene
SMILES
C(=C(Cl)Cl)(C(=C(Cl)Cl)Cl)Cl
CAS number
87-68-3
Formula
C4 CL6
Molecular weight
260.76g/mol
Melting point
-21  tM/°C reference 1
Entropy of fusion
not specified  ΔfusS/J K-1 mol-1

Vapor pressure

t/°C PS/Pa PL/Pa log (PL/Pa) method and notes reference
25 29.3 1.47 EPI Suite estimation
20 20 1.3 Pearson & McConnell 1975 1

Water solubility

t/°C SWS/mol m-3 SWL/mol m-3 log (SWL/mol m-3) method and notes reference
20 7.68E-3 -2.11 Pearson & McConnell 1975 1
25 0.0124 -1.91 Banerjee et al. 2980 1

Henry's law constant

t/°C H/Pa m3 mol-1 KAW log (KAW) method and notes reference
25 0.366 -0.436 EPI Suite estimation
25 1.04E+3 0.421 -0.376 Batch stripping, Warner et al. 1987 1
25 0.794 -0.1 Selected value 2

Octanol-water partition ratio

t/°C KOW log (KOW) method and notes reference
25 5.25E+4 4.72 EPI Suite estimation
25 6.03E+4 4.78 Recommended value, Hansch et al. 1995 1
25 6.31E+4 4.8 Selected value 2

Octanol-air partition ratio

t/°C KOA log (KOA) method and notes reference
25 1.43E+5 5.16 EPI Suite estimation

Half-life for degradation in air

t/°C half-life/day method and notes reference
25 355 EPI Suite estimation
120 - 1200 Estimated half-life in air, Howard et al. 1991 1
25 380 Selected value 2

Half-life for degradation in water

t/°C half-life/day method and notes reference
25 180 EPI Suite estimation
28 - 180 Estimated based on aerobic biodegradation, Howard et al. 1991 1
25 71 Selected value 2

Half-life for degradation in soil

t/°C half-life/day method and notes reference
25 360 EPI Suite estimation
28 - 180 Estimated based on aerobic biodegradation, Howard et al. 1991 1
25 71 Selected value 2

Half-life for degradation in sediment

t/°C half-life/day method and notes reference
25 1621 EPI Suite estimation

References

1.
Mackay, D., Shiu, W.Y., Ma, K., Lee, S.C. Handbook of physical-chemical properties and environmental fate for organic chemicals. Volume II. CRC Press. 2006.
2.
MacLeod, M., Wegmann, F., Scheringer, M. Model results for overall persistence and potential for long range transport for the UNECE CLRTAP candidate substances. June 11, 2007. http://www.sust-chem.ethz.ch/docs/UNECE_POP_CandidatesTheTool.pdf