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CAS Number: 95873-69-1

SMILES : O([Na])C(=O)COc2c(O)cc1c(OC(=O)C=C1C)c2

CHEM :

MOL FOR: C12 H9 O6 Na1

MOL WT : 272.19

------------------------------ 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) = -3.15

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

Boiling Pt (deg C): 645.63 (Adapted Stein & Brown method)

Melting Pt (deg C): 280.63 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 4.33E-016 (Modified Grain method)

VP (Pa, 25 deg C) : 5.78E-014 (Modified Grain method)

Subcooled liquid VP: 2.9E-013 mm Hg (25 deg C, Mod-Grain method)

: 3.87E-011 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 1e+006

log Kow used: -3.15 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 18721 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 : 3.54E-015 atm-m3/mole (3.59E-010 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: 1.551E-022 atm-m3/mole (1.571E-017 Pa-m3/mole)

VP: 4.33E-016 mm Hg (source: MPBPVP)

WS: 1E+006 mg/L (source: WSKOWWIN)

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

Log Kow used: -3.15 (KowWin est)

Log Kaw used: -12.839 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 9.689

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.1230

Biowin2 (Non-Linear Model) : 0.9993

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1493 (weeks )

Biowin4 (Primary Survey Model) : 4.2181 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.8246

Biowin6 (MITI Non-Linear Model): 0.8041

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 1.1355

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): 3.87E-011 Pa (2.9E-013 mm Hg)

Log Koa (Koawin est ): 9.689

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

Mackay model : 7.76E+004

Octanol/air (Koa) model: 0.0012

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1

Mackay model : 1

Octanol/air (Koa) model: 0.0876

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 52.3648 E-12 cm3/molecule-sec

Half-Life = 0.204 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.451 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec

Half-Life = 0.084 Days (at 7E11 mol/cm3)

Half-Life = 2.015 Hrs

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

1 (Junge-Pankow, Mackay avg)

0.0876 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 20.76 L/kg (MCI method)

Log Koc: 1.317 (MCI method)

Koc : 0.0372 L/kg (Kow method)

Log Koc: -1.429 (Kow method)

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

Rate constants can NOT be estimated for this structure!

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) = -2.3644 days (HL = 0.004321 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.009 (BCF = 0.9784)

Log BAF Arnot-Gobas method (upper trophic) = -0.009 (BAF = 0.9784)

log Kow used: 0.66 (estimated)

Volatilization from Water:

Henry LC: 3.54E-015 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.729E+011 hours (1.137E+010 days)

Half-Life from Model Lake : 2.977E+012 hours (1.24E+011 days)

Removal In Wastewater Treatment:

Total removal: 1.85 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.75 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 0.113 1.43 1000

Water 32.3 360 1000

Soil 67.5 720 1000

Sediment 0.0872 3.24e+003 0

Persistence Time: 465 hr

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