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CAS Num: 009006-65-9
SMILES : C[Si](O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C)(C)O[S
i](C)(C)C
CHEM : DIMETHICONE
MOL FOR: C16 H48 O6 Si7
MOL WT : 533.16
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 7.69
Log Kow (Exper. database match) = 7.20
Exper. Ref: SANGSTER (1994)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 257.74 (Adapted Stein & Brown method)
Melting Pt (deg C): -18.38 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00923 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.23 (Mean VP of Antoine & Grain methods)
MP (exp database): -78 deg C
BP (exp database): 270 deg C
VP (exp database): 3.19E-03 mm Hg (4.25E-001 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 5.428e-007
log Kow used: 7.20 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.3316e-007 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.49E+000 atm-m3/mole (1.51E+005 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.193E+004 atm-m3/mole (1.209E+009 Pa-m3/mole)
VP: 0.00923 mm Hg (source: MPBPVP)
WS: 5.43E-007 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.20 (exp database)
Log Kaw used: 1.785 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.415
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4937
Biowin2 (Non-Linear Model) : 0.0103
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0210 (months )
Biowin4 (Primary Survey Model) : 3.0785 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.8674
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4371
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.425 Pa (0.00319 mm Hg)
Log Koa (Koawin est ): 5.415
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.05E-006
Octanol/air (Koa) model: 6.38E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000255
Mackay model : 0.000564
Octanol/air (Koa) model: 5.11E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 2.3936 E-12 cm3/molecule-sec
Half-Life = 4.469 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 53.623 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000409 (Junge-Pankow, Mackay avg)
5.11E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 9.592E+006 L/kg (MCI method)
Log Koc: 6.982 (MCI method)
Koc : 1.772E+006 L/kg (Kow method)
Log Koc: 6.248 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 4.026 (BCF = 1.062e+004 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 3.2303 days (HL = 1699 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.948 (BCF = 8873)
Log BAF Arnot-Gobas method (upper trophic) = 7.083 (BAF = 1.212e+007)
log Kow used: 7.20 (expkow database)
Volatilization from Water:
Henry LC: 1.49 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.357 hours
Half-Life from Model Lake : 219.3 hours (9.139 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 97.78 percent
Total biodegradation: 0.40 percent
Total sludge adsorption: 71.96 percent
Total to Air: 25.42 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.516 107 1000
Water 1.47 1.44e+003 1000
Soil 28.2 2.88e+003 1000
Sediment 69.8 1.3e+004 0
Persistence Time: 4.43e+003 hr