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CAS Number: 620-64-4
SMILES : CCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC
CCCCCCCCCCC
CHEM :
MOL FOR: C63 H122 O6
MOL WT : 975.67
------------------------------ 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) = 26.88
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 888.14 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.35E-022 (Modified Grain method)
VP (Pa, 25 deg C) : 3.14E-020 (Modified Grain method)
Subcooled liquid VP: 1.21E-018 mm Hg (25 deg C, Mod-Grain method)
: 1.61E-016 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 5.307e-024
log Kow used: 26.88 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 9.7567e-007 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.73E-003 atm-m3/mole (7.83E+002 Pa-m3/mole)
Group Method: 6.43E-003 atm-m3/mole (6.52E+002 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: 2.419E+008 atm-m3/mole (2.451E+013 Pa-m3/mole)
VP: 1E-015 mm Hg (source: MPBPVP)
WS: 5.31E-024 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 26.88 (KowWin est)
Log Kaw used: -0.500 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 27.380
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1309
Biowin2 (Non-Linear Model) : 0.9990
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3587 (weeks-months)
Biowin4 (Primary Survey Model) : 3.9342 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.5586
Biowin6 (MITI Non-Linear Model): 0.9967
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.4493
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): 1.61E-016 Pa (1.21E-018 mm Hg)
Log Koa (Koawin est ): 27.380
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.86E+010
Octanol/air (Koa) model: 5.89E+014
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 = 81.2153 E-12 cm3/molecule-sec
Half-Life = 0.132 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.580 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: 15.744 (MCI method)
Koc : 4.592E+015 L/kg (Kow method)
Log Koc: 15.662 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.455E-001 L/mol-sec
Kb Half-Life at pH 8: 55.135 days
Kb Half-Life at pH 7: 1.510 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) = 3.9424 days (HL = 8758 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: 26.88 (estimated)
Volatilization from Water:
Henry LC: 0.00643 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 3.472 hours
Half-Life from Model Lake : 299.8 hours (12.49 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 0.112 3.16 1000
Water 16.6 900 1000
Soil 83.3 1.8e+003 1000
Sediment 2.62e-013 8.1e+003 0
Persistence Time: 1.15e+003 hr