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CAS Number: 15196-52-8
SMILES : O=C(OCC(COC(=O)CCCCCCCCCCCCCCCCC)(CC)COC(=O)CCCCCCCCCCCCCCCCC)CCCCCCC
CCCCCCCCCC
CHEM :
MOL FOR: C60 H116 O6
MOL WT : 933.59
------------------------------ 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) = 25.37
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 848.73 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.91E-021 (Modified Grain method)
VP (Pa, 25 deg C) : 3.88E-019 (Modified Grain method)
Subcooled liquid VP: 1.49E-017 mm Hg (25 deg C, Mod-Grain method)
: 1.99E-015 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.006e-022
log Kow used: 25.37 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 9.3359e-007 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.30E-003 atm-m3/mole (3.35E+002 Pa-m3/mole)
Group Method: 1.65E-003 atm-m3/mole (1.68E+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: 6.124E+006 atm-m3/mole (6.205E+011 Pa-m3/mole)
VP: 1E-015 mm Hg (source: MPBPVP)
WS: 2.01E-022 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 25.37 (KowWin est)
Log Kaw used: -0.870 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 26.240
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9670
Biowin2 (Non-Linear Model) : 0.9970
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2396 (months )
Biowin4 (Primary Survey Model) : 3.8414 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.6048
Biowin6 (MITI Non-Linear Model): 0.9967
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.0974
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): 1.99E-015 Pa (1.49E-017 mm Hg)
Log Koa (Koawin est ): 26.240
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.51E+009
Octanol/air (Koa) model: 4.27E+013
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 = 71.1952 E-12 cm3/molecule-sec
Half-Life = 0.150 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.803 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: 14.909 (MCI method)
Koc : 6.711E+014 L/kg (Kow method)
Log Koc: 14.827 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.826E-002 L/mol-sec
Kb Half-Life at pH 8: 283.832 days
Kb Half-Life at pH 7: 7.771 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) = 3.6271 days (HL = 4238 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: 25.37 (estimated)
Volatilization from Water:
Henry LC: 0.00165 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 4.202 hours
Half-Life from Model Lake : 302 hours (12.59 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 0.0809 3.6 1000
Water 12.8 1.44e+003 1000
Soil 87.1 2.88e+003 1000
Sediment 8.79e-012 1.3e+004 0
Persistence Time: 1.78e+003 hr