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CAS Number: 523-31-9
SMILES : c1(COC(=O)c2c(C(=O)OCc3ccccc3)cccc2)ccccc1
CHEM : 1,2-Benzenedicarboxylic acid, bis(phenylmethyl) ester
MOL FOR: C22 H18 O4
MOL WT : 346.39
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 5.08
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 436.79 (Adapted Stein & Brown method)
Melting Pt (deg C): 118.58 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.01E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 9.34E-005 (Modified Grain method)
MP (exp database): 44.0 deg C
Subcooled liquid VP: 1.04E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000139 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.2995
log Kow used: 5.08 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.17947 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.46E-009 atm-m3/mole (1.48E-004 Pa-m3/mole)
Group Method: 1.02E-011 atm-m3/mole (1.03E-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: 1.067E-006 atm-m3/mole (1.081E-001 Pa-m3/mole)
VP: 7.01E-007 mm Hg (source: MPBPVP)
WS: 0.299 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.08 (KowWin est)
Log Kaw used: -7.224 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.304
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1872
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7581 (weeks )
Biowin4 (Primary Survey Model) : 3.8157 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3728
Biowin6 (MITI Non-Linear Model): 0.2407
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2655
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): 0.000139 Pa (1.04E-006 mm Hg)
Log Koa (Koawin est ): 12.304
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0216
Octanol/air (Koa) model: 0.494
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.439
Mackay model : 0.634
Octanol/air (Koa) model: 0.975
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 12.8214 E-12 cm3/molecule-sec
Half-Life = 0.834 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 10.011 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.536 (Junge-Pankow, Mackay avg)
0.975 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4.424E+004 L/kg (MCI method)
Log Koc: 4.646 (MCI method)
Koc : 4016 L/kg (Kow method)
Log Koc: 3.604 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.529E-001 L/mol-sec
Kb Half-Life at pH 8: 31.721 days
Kb Half-Life at pH 7: 317.214 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 3.018 (BCF = 1043 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.8187 days (HL = 0.01518 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.095 (BCF = 12.44)
Log BAF Arnot-Gobas method (upper trophic) = 1.095 (BAF = 12.44)
log Kow used: 5.08 (estimated)
Volatilization from Water:
Henry LC: 1.02E-011 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.068E+008 hours (4.451E+006 days)
Half-Life from Model Lake : 1.165E+009 hours (4.856E+007 days)
Removal In Wastewater Treatment:
Total removal: 80.08 percent
Total biodegradation: 0.69 percent
Total sludge adsorption: 79.39 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 0.000176 20 1000
Water 12.5 360 1000
Soil 72.1 720 1000
Sediment 15.4 3.24e+003 0
Persistence Time: 912 hr