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CAS Number: 52363-45-8
SMILES : CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCC
CCC
CHEM :
MOL FOR: C59 H116 O5
MOL WT : 905.58
------------------------------ 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) = 24.89
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 859.00 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.07E-025 (Modified Grain method)
VP (Pa, 25 deg C) : 1.43E-023 (Modified Grain method)
Subcooled liquid VP: 5.51E-022 mm Hg (25 deg C, Mod-Grain method)
: 7.34E-020 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.571e-021
log Kow used: 24.89 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 9.0558e-007 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.74E-005 atm-m3/mole (6.82E+000 Pa-m3/mole)
Group Method: 9.96E-005 atm-m3/mole (1.01E+001 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: 4.635E+005 atm-m3/mole (4.696E+010 Pa-m3/mole)
VP: 1E-015 mm Hg (source: MPBPVP)
WS: 2.57E-021 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 24.89 (KowWin est)
Log Kaw used: -2.560 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 27.450
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0404
Biowin2 (Non-Linear Model) : 0.9575
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2350 (months )
Biowin4 (Primary Survey Model) : 3.6667 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.4853
Biowin6 (MITI Non-Linear Model): 0.9956
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.7556
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): 7.35E-020 Pa (5.51E-022 mm Hg)
Log Koa (Koawin est ): 27.450
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.08E+013
Octanol/air (Koa) model: 6.92E+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 = 81.8658 E-12 cm3/molecule-sec
Half-Life = 0.131 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.568 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: 13.179 (MCI method)
Koc : 1.412E+014 L/kg (Kow method)
Log Koc: 14.150 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 8.345E-002 L/mol-sec
Kb Half-Life at pH 8: 96.126 days
Kb Half-Life at pH 7: 2.632 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) = 3.8827 days (HL = 7632 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: 24.89 (estimated)
Volatilization from Water:
Henry LC: 9.96E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 20.76 hours
Half-Life from Model Lake : 478.8 hours (19.95 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 0.0727 3.14 1000
Water 13 1.44e+003 1000
Soil 87 2.88e+003 1000
Sediment 2.68e-011 1.3e+004 0
Persistence Time: 1.76e+003 hr