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CAS Number: 120-61-6
SMILES : O=C(OC)c(ccc(c1)C(=O)OC)c1
CHEM : 1,4-Benzenedicarboxylic acid, dimethyl ester
MOL FOR: C10 H10 O4
MOL WT : 194.19
------------------------------ 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) = 1.66
Log Kow (Exper. database match) = 2.25
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP 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): 0.000248 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0331 (Modified Grain method)
MP (exp database): 141 deg C
BP (exp database): 288 deg C
VP (exp database): 1.00E-02 mm Hg (1.33E+000 Pa) at 25 deg C
Subcooled liquid VP: 0.14 mm Hg (25 deg C, exp database VP )
: 18.7 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 561.1
log Kow used: 2.25 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 19 mg/L (25 deg C)
Exper. Ref: BEMIS,AG ET AL (1982)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7459.3 mg/L
ECOSAR Class Program (ECOSAR v1.11):
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: 1.34E-04 atm-m3/mole (1.36E+001 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: 1.129E-007 atm-m3/mole (1.144E-002 Pa-m3/mole)
VP: 0.000248 mm Hg (source: MPBPVP)
WS: 561 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.25 (exp database)
Log Kaw used: -2.261 (exp database)
Log Koa (KOAWIN v1.10 estimate): 4.511
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): 18.7 Pa (0.14 mm Hg)
Log Koa (Koawin est ): 4.511
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.61E-007
Octanol/air (Koa) model: 7.96E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.8E-006
Mackay model : 1.29E-005
Octanol/air (Koa) model: 6.37E-007
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):
9.33E-006 (Junge-Pankow, Mackay avg)
6.37E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 30.96 L/kg (MCI method)
Log Koc: 1.491 (MCI method)
Koc : 109.3 L/kg (Kow method)
Log Koc: 2.038 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.035E-001 L/mol-sec
Kb Half-Life at pH 8: 26.433 days
Kb Half-Life at pH 7: 264.327 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.152 (BCF = 14.18 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.7366 days (HL = 0.01834 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.687 (BCF = 4.867)
Log BAF Arnot-Gobas method (upper trophic) = 0.687 (BAF = 4.867)
log Kow used: 2.25 (expkow database)
Volatilization from Water:
Henry LC: 0.000134 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 7.511 hours
Half-Life from Model Lake : 198.8 hours (8.283 days)
Removal In Wastewater Treatment:
Total removal: 8.69 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.34 percent
Total to Air: 6.25 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 13.1 447 1000
Water 30.4 360 1000
Soil 56.4 720 1000
Sediment 0.095 3.24e+003 0
Persistence Time: 340 hr