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CAS Number: 54392-27-7
SMILES : O=C(OC1C(OC(=O)CCCCCCCCCCCCCCC(C)C)C(OC1)C(OC(=O)CCCCCCCCCCCCCCC(C)C)
CO)CCCCCCCCCCCCCCC(C)C
CHEM :
MOL FOR: C60 H114 O8
MOL WT : 963.57
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 22.13
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 887.91 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.16E-026 (Modified Grain method)
VP (Pa, 25 deg C) : 1.54E-024 (Modified Grain method)
Subcooled liquid VP: 5.92E-023 mm Hg (25 deg C, Mod-Grain method)
: 7.89E-021 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.357e-019
log Kow used: 22.13 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 9.6357e-007 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.91E-011 atm-m3/mole (5.99E-006 Pa-m3/mole)
Group Method: 2.56E-011 atm-m3/mole (2.60E-006 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 5.379E+003 atm-m3/mole (5.450E+008 Pa-m3/mole)
VP: 1E-015 mm Hg (source: MPBPVP)
WS: 2.36E-019 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 22.13 (KowWin est)
Log Kaw used: -8.617 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 30.747
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6227
Biowin2 (Non-Linear Model) : 0.3214
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.6417 (recalcitrant)
Biowin4 (Primary Survey Model) : 3.2641 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.0210
Biowin6 (MITI Non-Linear Model): 0.7267
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.2022
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): 7.89E-021 Pa (5.92E-023 mm Hg)
Log Koa (Koawin est ): 30.747
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.8E+014
Octanol/air (Koa) model: 1.37E+018
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 95.1507 E-12 cm3/molecule-sec
Half-Life = 0.112 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.349 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: 13.033 (MCI method)
Koc : 3.409E+012 L/kg (Kow method)
Log Koc: 12.533 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 6.423E-002 L/mol-sec
Kb Half-Life at pH 8: 124.900 days
Kb Half-Life at pH 7: 3.420 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 2.3082 days (HL = 203.4 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.893)
log Kow used: 22.13 (estimated)
Volatilization from Water:
Henry LC: 5.91E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.075E+007 hours (1.281E+006 days)
Half-Life from Model Lake : 3.355E+008 hours (1.398E+007 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 0.0233 2.7 1000
Water 6.03 4.32e+003 1000
Soil 93.9 8.64e+003 1000
Sediment 1.16e-008 3.89e+004 0
Persistence Time: 4.82e+003 hr