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CAS Number: 13036-02-7
SMILES : O=C(OC)c(cc(O)cc1C(=O)OC)c1
CHEM : 1,3-Benzenedicarboxylic acid, 5-hydroxy-, dimethyl ester
MOL FOR: C10 H10 O5
MOL WT : 210.19
------------------------------ 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) = 1.83
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 297.46 (Adapted Stein & Brown method)
Melting Pt (deg C): 47.32 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000473 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0631 (Modified Grain method)
Subcooled liquid VP: 0.000757 mm Hg (25 deg C, Mod-Grain method)
: 0.101 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 4018
log Kow used: 1.83 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 8790.3 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.33E-011 atm-m3/mole (2.36E-006 Pa-m3/mole)
Group Method: 7.56E-012 atm-m3/mole (7.66E-007 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: 3.256E-008 atm-m3/mole (3.299E-003 Pa-m3/mole)
VP: 0.000473 mm Hg (source: MPBPVP)
WS: 4.02E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.83 (KowWin est)
Log Kaw used: -9.021 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.851
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1117
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0715 (weeks )
Biowin4 (Primary Survey Model) : 4.0421 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8640
Biowin6 (MITI Non-Linear Model): 0.9036
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8151
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): 0.101 Pa (0.000757 mm Hg)
Log Koa (Koawin est ): 10.851
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.97E-005
Octanol/air (Koa) model: 0.0174
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00107
Mackay model : 0.00237
Octanol/air (Koa) model: 0.582
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 2.2055 E-12 cm3/molecule-sec
Half-Life = 4.850 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 58.195 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.00172 (Junge-Pankow, Mackay avg)
0.582 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 39.77 L/kg (MCI method)
Log Koc: 1.600 (MCI method)
Koc : 93.97 L/kg (Kow method)
Log Koc: 1.973 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 4.272E-001 L/mol-sec
Kb Half-Life at pH 8: 18.780 days
Kb Half-Life at pH 7: 187.797 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.876 (BCF = 7.511 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.6452 days (HL = 0.002263 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.284 (BCF = 1.923)
Log BAF Arnot-Gobas method (upper trophic) = 0.284 (BAF = 1.923)
log Kow used: 1.83 (estimated)
Volatilization from Water:
Henry LC: 7.56E-012 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.123E+008 hours (4.678E+006 days)
Half-Life from Model Lake : 1.225E+009 hours (5.104E+007 days)
Removal In Wastewater Treatment:
Total removal: 2.12 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.02 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 0.000146 116 1000
Water 22.9 360 1000
Soil 77 720 1000
Sediment 0.0798 3.24e+003 0
Persistence Time: 708 hr