This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
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