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CAS Number: 67763-18-2
SMILES : O=C(OCCCCCCCCCCCCCCCC(C)C)C(O)CC(=O)OCCCCCCCCCCCCCCCC(C)C
CHEM : Butanedioic acid, hydroxy-, bis(16-methylheptadecyl) ester
MOL FOR: C40 H78 O5
MOL WT : 639.07
------------------------------ EPI SUMMARY (v4.10) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 15.42
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 620.79 (Adapted Stein & Brown method)
Melting Pt (deg C): 243.35 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.39E-016 (Modified Grain method)
VP (Pa, 25 deg C) : 1.86E-014 (Modified Grain method)
Subcooled liquid VP: 3.23E-014 mm Hg (25 deg C, Mod-Grain method)
: 4.31E-012 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.964e-011
log Kow used: 15.42 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.3906e-007 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.32E-003 atm-m3/mole (1.34E+002 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 5.951E-006 atm-m3/mole (6.030E-001 Pa-m3/mole)
VP: 1.39E-016 mm Hg (source: MPBPVP)
WS: 1.96E-011 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 15.42 (KowWin est)
Log Kaw used: -1.268 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.688
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9504
Biowin2 (Non-Linear Model) : 0.9612
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2273 (months )
Biowin4 (Primary Survey Model) : 3.5131 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.0411
Biowin6 (MITI Non-Linear Model): 0.9555
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.3024
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): 4.31E-012 Pa (3.23E-014 mm Hg)
Log Koa (Koawin est ): 16.688
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.97E+005
Octanol/air (Koa) model: 1.2E+004
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 = 51.7682 E-12 cm3/molecule-sec
Half-Life = 0.207 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.479 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 : 1.161E+008 L/kg (MCI method)
Log Koc: 8.065 (MCI method)
Koc : 8.161E+008 L/kg (Kow method)
Log Koc: 8.912 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.426E-001 L/mol-sec
Kb Half-Life at pH 8: 33.068 days
Kb Half-Life at pH 7: 330.682 days
(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) = 1.1363 days (HL = 13.69 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)
Log BAF Arnot-Gobas method (upper trophic) = -0.048 (BAF = 0.8956)
log Kow used: 15.42 (estimated)
Volatilization from Water:
Henry LC: 0.00132 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.701 hours
Half-Life from Model Lake : 252.3 hours (10.51 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 0.102 4.96 1000
Water 12.6 1.44e+003 1000
Soil 87.3 2.88e+003 1000
Sediment 0.000889 1.3e+004 0
Persistence Time: 1.82e+003 hr