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CAS Number: 7322-88-5

SMILES : CC(=O)OC(c1ccccc1)C(=O)O


MOL FOR: C10 H10 O4

MOL WT : 194.19

------------------------------ EPI SUMMARY (v4.10) --------------------------

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) = 1.26

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 321.24 (Adapted Stein & Brown method)

Melting Pt (deg C): 97.16 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000126 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0167 (Modified Grain method)

MP (exp database): 97.0 deg C

Subcooled liquid VP: 0.000627 mm Hg (25 deg C, Mod-Grain method)

: 0.0836 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 9728

log Kow used: 1.26 (estimated)

no-melting pt equation used

Water Sol (Exper. database match) = 1.14e+004 mg/L (25 deg C)


Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 16784 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 7.45E-010 atm-m3/mole (7.55E-005 Pa-m3/mole)

Group Method: Incomplete

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 3.309E-009 atm-m3/mole (3.353E-004 Pa-m3/mole)

VP: 0.000126 mm Hg (source: MPBPVP)

WS: 9.73E+003 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 1.26 (KowWin est)

Log Kaw used: -7.516 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.776

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0301

Biowin2 (Non-Linear Model) : 0.9989

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.2969 (days-weeks )

Biowin4 (Primary Survey Model) : 4.1870 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6911

Biowin6 (MITI Non-Linear Model): 0.7995

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.8893

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): 0.0836 Pa (0.000627 mm Hg)

Log Koa (Koawin est ): 8.776

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 3.59E-005

Octanol/air (Koa) model: 0.000147

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00129

Mackay model : 0.00286

Octanol/air (Koa) model: 0.0116

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 7.5161 E-12 cm3/molecule-sec

Half-Life = 1.423 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 17.077 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.00208 (Junge-Pankow, Mackay avg)

0.0116 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 13.28 L/kg (MCI method)

Log Koc: 1.123 (MCI method)

Koc : 6.125 L/kg (Kow method)

Log Koc: 0.787 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Total Kb for pH > 8 at 25 deg C : 6.163E-002 L/mol-sec

Kb Half-Life at pH 8: 130.161 days

Kb Half-Life at pH 7: 3.564 years

(Total Kb applies only to esters, carbmates, alkyl halides)

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.9444 days (HL = 0.01137 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.157 (BCF = 1.436)

Log BAF Arnot-Gobas method (upper trophic) = 0.157 (BAF = 1.436)

log Kow used: 1.26 (estimated)

Volatilization from Water:

Henry LC: 7.45E-010 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.095E+006 hours (4.563E+004 days)

Half-Life from Model Lake : 1.195E+007 hours (4.978E+005 days)

Removal In Wastewater Treatment:

Total removal: 1.92 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.83 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 0.0241 34.2 1000

Water 27 208 1000

Soil 72.9 416 1000

Sediment 0.0602 1.87e+003 0

Persistence Time: 418 hr

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