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CAS Number: 67920-37-0

SMILES : c1cc(ccc1C=CC(=O)OC(C(C(=O)O)O)C(=O)O)O

CHEM :

MOL FOR: C13 H12 O8

MOL WT : 296.24

------------------------------ 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) = 0.69

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

Boiling Pt (deg C): 499.69 (Adapted Stein & Brown method)

Melting Pt (deg C): 212.45 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.94E-012 (Modified Grain method)

VP (Pa, 25 deg C) : 2.58E-010 (Modified Grain method)

Subcooled liquid VP: 1.91E-010 mm Hg (25 deg C, Mod-Grain method)

: 2.55E-008 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 1.017e+005

log Kow used: 0.69 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1e+006 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Esters-acid

Phenols-acid

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

Bond Method : 3.49E-020 atm-m3/mole (3.54E-015 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: 7.436E-018 atm-m3/mole (7.534E-013 Pa-m3/mole)

VP: 1.94E-012 mm Hg (source: MPBPVP)

WS: 1.02E+005 mg/L (source: WSKOWWIN)

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

Log Kow used: 0.69 (KowWin est)

Log Kaw used: -17.846 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 18.536

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.2006

Biowin2 (Non-Linear Model) : 0.9980

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.6303 (days-weeks )

Biowin4 (Primary Survey Model) : 4.5896 (hours-days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7062

Biowin6 (MITI Non-Linear Model): 0.6271

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.7345

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): 2.55E-008 Pa (1.91E-010 mm Hg)

Log Koa (Koawin est ): 18.536

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

Mackay model : 118

Octanol/air (Koa) model: 8.43E+005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1

Mackay model : 1

Octanol/air (Koa) model: 1

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 61.5201 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 64.1801 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 2.086 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 2.000 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-]

Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

1 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 23.77 L/kg (MCI method)

Log Koc: 1.376 (MCI method)

Koc : 1.687 L/kg (Kow method)

Log Koc: 0.227 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 2.630E-004 L/mol-sec

Kb Half-Life at pH 8: 83.501 years

Kb Half-Life at pH 7: 835.011 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) = -2.1660 days (HL = 0.006824 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.000 (BCF = 1.001)

Log BAF Arnot-Gobas method (upper trophic) = 0.000 (BAF = 1.001)

log Kow used: 0.69 (estimated)

Volatilization from Water:

Henry LC: 3.49E-020 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.887E+016 hours (1.203E+015 days)

Half-Life from Model Lake : 3.15E+017 hours (1.312E+016 days)

Removal In Wastewater Treatment:

Total removal: 1.87 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.77 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 7.18e-009 3.6 1000

Water 24.6 208 1000

Soil 75.3 416 1000

Sediment 0.0641 1.87e+003 0

Persistence Time: 431 hr

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