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CAS Num: 000131-11-3
SMILES : O=C(OC)c(c(ccc1)C(=O)OC)c1
CHEM : 1,2-Benzenedicarboxylic acid, dimethyl ester
MOL FOR: C10 H10 O4
MOL WT : 194.19
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 1.66
Log Kow (Exper. database match) = 1.60
Exper. Ref: ELLINGTON,JT & FLOYD,TL (1996)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 248.83 (Adapted Stein & Brown method)
Melting Pt (deg C): -22.74 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00462 (Modified Grain method)
VP (Pa, 25 deg C) : 0.616 (Modified Grain method)
MP (exp database): 5.5 deg C
BP (exp database): 283.7 deg C
VP (exp database): 3.08E-03 mm Hg (4.11E-001 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2014
log Kow used: 1.60 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 4000 mg/L (25 deg C)
Exper. Ref: HOWARD,PH ET AL. (1985)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7459.3 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.24E-007 atm-m3/mole (2.27E-002 Pa-m3/mole)
Group Method: 6.14E-008 atm-m3/mole (6.23E-003 Pa-m3/mole)
Exper Database: 1.97E-07 atm-m3/mole (2.00E-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: 5.861E-007 atm-m3/mole (5.939E-002 Pa-m3/mole)
VP: 0.00462 mm Hg (source: MPBPVP)
WS: 2.01E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.60 (exp database)
Log Kaw used: -5.094 (exp database)
Log Koa (KOAWIN v1.10 estimate): 6.694
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0035
Biowin2 (Non-Linear Model) : 0.9998
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0505 (weeks )
Biowin4 (Primary Survey Model) : 4.0255 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8556
Biowin6 (MITI Non-Linear Model): 0.9114
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6389
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): 0.411 Pa (0.00308 mm Hg)
Log Koa (Koawin est ): 6.694
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.31E-006
Octanol/air (Koa) model: 1.21E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000264
Mackay model : 0.000584
Octanol/air (Koa) model: 9.71E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 0.5738 E-12 cm3/molecule-sec
Half-Life = 18.642 Days (12-hr day; 1.5E6 OH/cm3)
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000424 (Junge-Pankow, Mackay avg)
9.71E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 31.59 L/kg (MCI method)
Log Koc: 1.500 (MCI method)
Koc : 47.74 L/kg (Kow method)
Log Koc: 1.679 (Kow method)
Experimental Log Koc: 1.6 (database)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 7.995E-002 L/mol-sec
Kb Half-Life at pH 8: 100.335 days
Kb Half-Life at pH 7: 2.747 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 0.723 (BCF = 5.281 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.9363 days (HL = 0.01158 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.291 (BCF = 1.953)
Log BAF Arnot-Gobas method (upper trophic) = 0.291 (BAF = 1.953)
log Kow used: 1.60 (expkow database)
Volatilization from Water:
Henry LC: 1.97E-007 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 4143 hours (172.6 days)
Half-Life from Model Lake : 4.531E+004 hours (1888 days)
Removal In Wastewater Treatment:
Total removal: 2.02 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.91 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.4 447 1000
Water 27 360 1000
Soil 70.5 720 1000
Sediment 0.085 3.24e+003 0
Persistence Time: 573 hr