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CAS Number: 110993-57-2

SMILES : COc1c(cc(cc1)C=CC(=O)O([Na]))O

CHEM :

MOL FOR: C10 H9 O4 Na1

MOL WT : 216.17

------------------------------ 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) = -2.40

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

Boiling Pt (deg C): 550.17 (Adapted Stein & Brown method)

Melting Pt (deg C): 236.03 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 7.72E-013 (Modified Grain method)

VP (Pa, 25 deg C) : 1.03E-010 (Modified Grain method)

Subcooled liquid VP: 1.46E-010 mm Hg (25 deg C, Mod-Grain method)

: 1.94E-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): 1e+006

log Kow used: -2.40 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 21757 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Phenols-acid

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

Bond Method : 7.99E-014 atm-m3/mole (8.10E-009 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: 2.196E-019 atm-m3/mole (2.225E-014 Pa-m3/mole)

VP: 7.72E-013 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: -2.40 (KowWin est)

Log Kaw used: -11.486 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 9.086

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9755

Biowin2 (Non-Linear Model) : 0.9829

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1329 (weeks )

Biowin4 (Primary Survey Model) : 4.0700 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6125

Biowin6 (MITI Non-Linear Model): 0.5750

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.7687

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): 1.95E-008 Pa (1.46E-010 mm Hg)

Log Koa (Koawin est ): 9.086

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

Mackay model : 154

Octanol/air (Koa) model: 0.000299

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1

Mackay model : 1

Octanol/air (Koa) model: 0.0234

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 47.8128 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 50.4728 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 2.684 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 2.543 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)

0.0234 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 45.24 L/kg (MCI method)

Log Koc: 1.656 (MCI method)

Koc : 0.1125 L/kg (Kow method)

Log Koc: -0.949 (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) = -1.3843 days (HL = 0.04127 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.393 (BCF = 2.472)

Log BAF Arnot-Gobas method (upper trophic) = 0.393 (BAF = 2.472)

log Kow used: 1.42 (estimated)

Volatilization from Water:

Henry LC: 7.99E-014 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.077E+010 hours (4.489E+008 days)

Half-Life from Model Lake : 1.175E+011 hours (4.897E+009 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 0.014 4.46 1000

Water 22.6 360 1000

Soil 77.3 720 1000

Sediment 0.0836 3.24e+003 0

Persistence Time: 700 hr

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