Dodecamethylcyclohexasiloxane (D6)

Dodecamethylcyclohexasiloxane (D6)
SMILES
C[Si]1(O[Si](O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)(C)C)C
CAS number
540-97-6
Formula
C12 H36 O6 Si6
Molecular weight
444.93g/mol
Melting point
-3  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 4.74 3 0.477 EPI Suite estimation
25 2.57 0.41 COSMOtherm calculation 2
25 0.589 -0.23 SPARC estimation 2
25 3.55 0.55 Ahmed et al. 2
25 2.24 0.35 Lei et al. 2

Water solubility

t/°C SWS/mol m-3 SWL/mol m-3 log (SWL/mol m-3) method and notes reference
25 1.07E-5 -4.97 COSMOtherm calculation 2
25 3.80E-5 -4.42 SPARC estimation 2
25 4.68E-6 -5.33 WATERNT (EPI Suite) 2
25 1.17E-5 -4.93 WSKOW (EPI Suite) 2
25 2.82E-7 -6.55 Ahmed et al. 2
25 1.15E-5 -4.94 Varaprath et al. 2

Henry's law constant

t/°C H/Pa m3 mol-1 KAW log (KAW) method and notes reference
25 4.5 0.653 EPI Suite estimation
25 100 2 COSMOtherm calculation 2
25 6.46 0.81 SPARC estimation 2
25 5.25 0.72 Kochetkov et al. 2
25 1.23E+3 3.09 Xu & Kropscott 2

Octanol-water partition ratio

t/°C KOW log (KOW) method and notes reference
25 1.20E+9 9.08 EPI Suite estimation
25 1.23E+8 8.09 COSMOtherm calculation 2
25 2.45E+9 9.39 SPARC estimation 2
25 2.14E+6 6.33 Mazzoni et al. 2
25 2.82E+10 10.4 Ahmed et al. 2
25 7.24E+5 5.86 Bruggeman et al. 2
25 2.63E+4 4.42 IUCLID 2005 2
25 7.94E+8 8.9 Xu & Kropscott 2

Octanol-air partition ratio

t/°C KOA log (KOA) method and notes reference
25 2.67E+8 8.43 EPI Suite estimation
25 1.66E+6 6.22 COSMOtherm calculation 2
25 8.91E+8 8.95 SPARC estimation 2
25 1.82E+6 6.26 2
25 6.46E+5 5.81 Xu & Kropscott 2
25 5.89E+5 5.77 Xu & Kropscott 2

Half-life for degradation in air

t/°C half-life/day method and notes reference
25 6.0 EPI Suite estimation
25 3.7 Extrapolated from measured reaction with ·OH 3
2.0 Estimated from field measurements using a Junge relationship 4
25 5.2 Selected as input for global tranport modeling 5

Half-life for degradation in water

t/°C half-life/day method and notes reference
25 60 EPI Suite estimation
25 204 Selected as input for global tranport modeling 5

Half-life for degradation in soil

t/°C half-life/day method and notes reference
25 120 EPI Suite estimation
25 401 Selected as input for global tranport modeling 5

Half-life for degradation in sediment

t/°C half-life/day method and notes reference
25 542 EPI Suite estimation
25 3100 Selected as input for global tranport modeling 5

References

1.
http://www.chemicalbook.com/CASEN_540-97-6.htm
2.
Buser, A.M., Schenker, S., Scheringer, M., Hungerbuehler, K. Journal of Chemical & Engineering Data, 2013, 58, 3170-3178.
3.
Safron, A., Strandell, M., Kierkegaard, A., MacLeod, M. International Journal of Chemical Kinetics 2015, 47, 420-428.
4.
MacLeod, M., Kierkegaard, A., Genualdi, S., Harner, T., Scheringer, M. Chemosphere 2013, 93, 830-834.
5.
Xu, S., Wania, F. Chemosphere 2013, 93, 835-843.