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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

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