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CAS Number: 3390-61-2
SMILES : C[Si](c1ccccc1)(O[Si](c2ccccc2)(c3ccccc3)C)O[Si](c4ccccc4)(c5ccccc5)C
CHEM : Trisiloxane, 1,3,5-trimethyl-1,1,3,5,5-pentaphenyl-
MOL FOR: C33 H34 O2 Si3
MOL WT : 546.89
------------------------------ EPI SUMMARY (v4.11) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 12.79
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 569.23 (Adapted Stein & Brown method)
Melting Pt (deg C): 242.61 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.05E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 2.73E-010 (Modified Grain method)
Subcooled liquid VP: 4.65E-010 mm Hg (25 deg C, Mod-Grain method)
: 6.2E-008 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 5.656e-008
log Kow used: 12.79 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.4689e-007 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.70E-007 atm-m3/mole (3.75E-002 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: 2.608E-005 atm-m3/mole (2.643E+000 Pa-m3/mole)
VP: 2.05E-012 mm Hg (source: MPBPVP)
WS: 5.66E-008 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 12.79 (KowWin est)
Log Kaw used: -4.820 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.610
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1276
Biowin2 (Non-Linear Model) : 0.9858
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1007 (months )
Biowin4 (Primary Survey Model) : 3.0832 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.7082
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6975
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): 6.2E-008 Pa (4.65E-010 mm Hg)
Log Koa (Koawin est ): 17.610
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 48.4
Octanol/air (Koa) model: 1E+005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.999
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 10.1980 E-12 cm3/molecule-sec
Half-Life = 1.049 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 12.586 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1E+010 L/kg (MCI method)
Log Koc: 10.213 (MCI method)
Koc : 1.259E+011 L/kg (Kow method)
Log Koc: 11.100 (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 v3.01):
Log BCF from regression-based method = 1.288 (BCF = 19.43 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 3.2306 days (HL = 1701 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.002 (BCF = 1.004)
Log BAF Arnot-Gobas method (upper trophic) = 2.728 (BAF = 535.2)
log Kow used: 12.79 (estimated)
Volatilization from Water:
Henry LC: 3.7E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3703 hours (154.3 days)
Half-Life from Model Lake : 4.059E+004 hours (1691 days)
Removal In Wastewater Treatment:
Total removal: 94.04 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.26 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.185 25.2 1000
Water 7.84 1.44e+003 1000
Soil 72.5 2.88e+003 1000
Sediment 19.4 1.3e+004 0
Persistence Time: 2.67e+003 hr