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CAS Number: 103-43-5
SMILES : c1(COC(=O)CCC(=O)OCc2ccccc2)ccccc1
CHEM : DIBENZYL SUCCINATE
MOL FOR: C18 H18 O4
MOL WT : 298.34
------------------------------ 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) = 3.82
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 375.85 (Adapted Stein & Brown method)
Melting Pt (deg C): 40.10 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.9E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00253 (Modified Grain method)
MP (exp database): 49.5 deg C
Subcooled liquid VP: 3.19E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00425 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 6.858
log Kow used: 3.82 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.9445 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.61E-009 atm-m3/mole (3.66E-004 Pa-m3/mole)
Group Method: 1.07E-011 atm-m3/mole (1.08E-006 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: 1.088E-006 atm-m3/mole (1.102E-001 Pa-m3/mole)
VP: 1.9E-005 mm Hg (source: MPBPVP)
WS: 6.86 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.82 (KowWin est)
Log Kaw used: -6.831 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.651
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2101
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8643 (weeks )
Biowin4 (Primary Survey Model) : 3.8850 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5817
Biowin6 (MITI Non-Linear Model): 0.6494
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6992
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.00425 Pa (3.19E-005 mm Hg)
Log Koa (Koawin est ): 10.651
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000705
Octanol/air (Koa) model: 0.011
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0248
Mackay model : 0.0534
Octanol/air (Koa) model: 0.468
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 13.3912 E-12 cm3/molecule-sec
Half-Life = 0.799 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 9.585 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0391 (Junge-Pankow, Mackay avg)
0.468 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4010 L/kg (MCI method)
Log Koc: 3.603 (MCI method)
Koc : 807 L/kg (Kow method)
Log Koc: 2.907 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.990E-001 L/mol-sec
Kb Half-Life at pH 8: 26.826 days
Kb Half-Life at pH 7: 268.258 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.188 (BCF = 154.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.6717 days (HL = 0.00213 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.825 (BCF = 6.681)
Log BAF Arnot-Gobas method (upper trophic) = 0.825 (BAF = 6.681)
log Kow used: 3.82 (estimated)
Volatilization from Water:
Henry LC: 1.07E-011 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 9.451E+007 hours (3.938E+006 days)
Half-Life from Model Lake : 1.031E+009 hours (4.296E+007 days)
Removal In Wastewater Treatment:
Total removal: 22.57 percent
Total biodegradation: 0.26 percent
Total sludge adsorption: 22.31 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 0.000189 19.2 1000
Water 15.7 360 1000
Soil 82.4 720 1000
Sediment 1.95 3.24e+003 0
Persistence Time: 796 hr