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CAS Number: 84-72-0
SMILES : c(ccc1C(=O)OCC(=O)OCC)cc1C(=O)OCC
CHEM : 1,2-BENZENEDICARBOXYLIC ACID, 2-ETHOXY-2-OXOETHYL ETHYL ESTER
MOL FOR: C14 H16 O6
MOL WT : 280.28
------------------------------ 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) = 2.19
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 340.96 (Adapted Stein & Brown method)
Melting Pt (deg C): 22.83 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000216 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0288 (Modified Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 216.8
log Kow used: 2.19 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 992.56 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.64E-009 atm-m3/mole (6.73E-004 Pa-m3/mole)
Group Method: 7.73E-010 atm-m3/mole (7.84E-005 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: 3.674E-007 atm-m3/mole (3.723E-002 Pa-m3/mole)
VP: 0.000216 mm Hg (source: MPBPVP)
WS: 217 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.19 (KowWin est)
Log Kaw used: -6.566 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.756
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1367
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0004 (weeks )
Biowin4 (Primary Survey Model) : 4.1302 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.0915
Biowin6 (MITI Non-Linear Model): 0.9729
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8887
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): 0.0288 Pa (0.000216 mm Hg)
Log Koa (Koawin est ): 8.756
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000104
Octanol/air (Koa) model: 0.00014
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00375
Mackay model : 0.00826
Octanol/air (Koa) model: 0.0111
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 3.9291 E-12 cm3/molecule-sec
Half-Life = 2.722 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 32.667 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00601 (Junge-Pankow, Mackay avg)
0.0111 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1019 L/kg (MCI method)
Log Koc: 3.008 (MCI method)
Koc : 101.2 L/kg (Kow method)
Log Koc: 2.005 (Kow method)
Experimental Log Koc: 2.54 (database)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 7.290E+000 L/mol-sec
Kb Half-Life at pH 8: 1.100 days
Kb Half-Life at pH 7: 11.004 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.109 (BCF = 12.87 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.6649 days (HL = 0.002163 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.475 (BCF = 2.983)
Log BAF Arnot-Gobas method (upper trophic) = 0.475 (BAF = 2.983)
log Kow used: 2.19 (estimated)
Volatilization from Water:
Henry LC: 6.64E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.476E+005 hours (6151 days)
Half-Life from Model Lake : 1.611E+006 hours (6.711E+004 days)
Removal In Wastewater Treatment:
Total removal: 2.46 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.37 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 0.111 65.3 1000
Water 16.5 360 1000
Soil 82.8 720 1000
Sediment 0.593 3.24e+003 0
Persistence Time: 767 hr