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CAS Number: 170637-72-6

SMILES : COc1cc(C=CC(=O)OCCC(C)C[Si](C)(O[Si](C)(C)C)O[Si](C)(C)C)cc(OC)c1OC

CHEM :

MOL FOR: C24 H44 O7 Si3

MOL WT : 528.87

------------------------------ EPI SUMMARY (v4.11) --------------------------

Physical Property Inputs:

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Vapor Pressure (mm Hg) : ------

Water Solubility (mg/L): ------

Henry LC (atm-m3/mole) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.68 estimate) = 9.63

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 465.57 (Adapted Stein & Brown method)

Melting Pt (deg C): 178.07 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 5.17E-009 (Modified Grain method)

VP (Pa, 25 deg C) : 6.89E-007 (Modified Grain method)

Subcooled liquid VP: 2.01E-007 mm Hg (25 deg C, Mod-Grain method)

: 2.68E-005 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 1.162e-006

log Kow used: 9.63 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 5.2887e-007 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Esters

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 1.51E-008 atm-m3/mole (1.53E-003 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: 3.096E-003 atm-m3/mole (3.137E+002 Pa-m3/mole)

VP: 5.17E-009 mm Hg (source: MPBPVP)

WS: 1.16E-006 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 9.63 (KowWin est)

Log Kaw used: -6.209 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 15.839

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0657

Biowin2 (Non-Linear Model) : 0.9982

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 1.9963 (months )

Biowin4 (Primary Survey Model) : 3.5450 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.1991

Biowin6 (MITI Non-Linear Model): 0.0097

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.2409

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): 2.68E-005 Pa (2.01E-007 mm Hg)

Log Koa (Koawin est ): 15.839

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 0.112

Octanol/air (Koa) model: 1.69E+003

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.802

Mackay model : 0.9

Octanol/air (Koa) model: 1

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 223.7611 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 226.4211 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 0.574 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 0.567 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-]

Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]

Fraction sorbed to airborne particulates (phi):

0.851 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.207E+006 L/kg (MCI method)

Log Koc: 6.082 (MCI method)

Koc : 1.986E+006 L/kg (Kow method)

Log Koc: 6.298 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Total Kb for pH > 8 at 25 deg C : 9.614E-003 L/mol-sec

Kb Half-Life at pH 8: 2.285 years

Kb Half-Life at pH 7: 22.845 years

(Total Kb applies only to esters, carbmates, alkyl halides)

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 2.835 (BCF = 684.5 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 1.9779 days (HL = 95.03 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.567 (BCF = 36.87)

Log BAF Arnot-Gobas method (upper trophic) = 4.905 (BAF = 8.036e+004)

log Kow used: 9.63 (estimated)

Volatilization from Water:

Henry LC: 1.51E-008 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 8.917E+004 hours (3715 days)

Half-Life from Model Lake : 9.73E+005 hours (4.054E+004 days)

Removal In Wastewater Treatment:

Total removal: 94.03 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 0.0268 1.1 1000

Water 12.3 1.44e+003 1000

Soil 82.1 2.88e+003 1000

Sediment 5.53 1.3e+004 0

Persistence Time: 1.8e+003 hr

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