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CAS Number: 10414-68-3
SMILES : COc1ccc(cc1)C(=O)OCC(=O)O
CHEM : 2-(4-methoxybenzoyl)oxyacetic acid
MOL FOR: C10 H10 O5
MOL WT : 210.19
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 1.16
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 341.87 (Adapted Stein & Brown method)
Melting Pt (deg C): 112.82 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.8E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00374 (Modified Grain method)
Subcooled liquid VP: 0.000206 mm Hg (25 deg C, Mod-Grain method)
: 0.0274 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 9770
log Kow used: 1.16 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 23415 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.08E-010 atm-m3/mole (1.10E-005 Pa-m3/mole)
Group Method: 2.56E-010 atm-m3/mole (2.60E-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: 7.926E-010 atm-m3/mole (8.031E-005 Pa-m3/mole)
VP: 2.8E-005 mm Hg (source: MPBPVP)
WS: 9.77E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.16 (KowWin est)
Log Kaw used: -8.355 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.515
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0263
Biowin2 (Non-Linear Model) : 0.9991
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1814 (weeks )
Biowin4 (Primary Survey Model) : 4.2361 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8897
Biowin6 (MITI Non-Linear Model): 0.9081
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9374
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): 0.0275 Pa (0.000206 mm Hg)
Log Koa (Koawin est ): 9.515
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000109
Octanol/air (Koa) model: 0.000804
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00393
Mackay model : 0.00866
Octanol/air (Koa) model: 0.0604
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 9.4219 E-12 cm3/molecule-sec
Half-Life = 1.135 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 13.623 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0063 (Junge-Pankow, Mackay avg)
0.0604 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 6.133 L/kg (Kow method)
Log Koc: 0.788 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 5.790E+000 L/mol-sec
Kb Half-Life at pH 8: 1.385 days
Kb Half-Life at pH 7: 13.854 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.2610 days (HL = 0.05482 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.283 (BCF = 1.917)
Log BAF Arnot-Gobas method (upper trophic) = 0.283 (BAF = 1.917)
log Kow used: 1.16 (estimated)
Volatilization from Water:
Henry LC: 1.08E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.86E+006 hours (3.275E+005 days)
Half-Life from Model Lake : 8.574E+007 hours (3.573E+006 days)
Removal In Wastewater Treatment:
Total removal: 1.90 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.81 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 0.00231 27.2 1000
Water 30.6 360 1000
Soil 69.4 720 1000
Sediment 0.0688 3.24e+003 0
Persistence Time: 640 hr