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CAS Number: 56933-26-7
SMILES : CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)OC(=O)
CCCCCCCCCCCCCCCCCCCCCCC
CHEM :
MOL FOR: C75 H146 O6
MOL WT : 1144.00
------------------------------ 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) = 32.78
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 1027.38 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.84E-026 (Modified Grain method)
VP (Pa, 25 deg C) : 3.78E-024 (Modified Grain method)
Subcooled liquid VP: 1.45E-022 mm Hg (25 deg C, Mod-Grain method)
: 1.94E-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): 3.434e-030
log Kow used: 32.78 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.144e-006 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.32E-001 atm-m3/mole (2.35E+004 Pa-m3/mole)
Group Method: 4.06E-001 atm-m3/mole (4.11E+004 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: 4.383E+014 atm-m3/mole (4.441E+019 Pa-m3/mole)
VP: 1E-015 mm Hg (source: MPBPVP)
WS: 3.43E-030 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 32.78 (KowWin est)
Log Kaw used: 0.977 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 31.803
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0507
Biowin2 (Non-Linear Model) : 0.9894
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.9867 (months )
Biowin4 (Primary Survey Model) : 3.6913 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.6508
Biowin6 (MITI Non-Linear Model): 0.9975
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.7612
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): 1.93E-020 Pa (1.45E-022 mm Hg)
Log Koa (Koawin est ): 31.803
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.55E+014
Octanol/air (Koa) model: 1.56E+019
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 = 98.1718 E-12 cm3/molecule-sec
Half-Life = 0.109 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.307 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: 18.872 (MCI method)
Koc : 8.424E+018 L/kg (Kow method)
Log Koc: 18.926 (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) = 5.6123 days (HL = 4.095e+005 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: 32.78 (estimated)
Volatilization from Water:
Henry LC: 0.406 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 3.456 hours
Half-Life from Model Lake : 321.3 hours (13.39 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 0.063 2.62 1000
Water 13.1 1.44e+003 1000
Soil 86.8 2.88e+003 1000
Sediment 3.49e-019 1.3e+004 0
Persistence Time: 1.74e+003 hr