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CAS Number: 306-23-0

SMILES : c1ccccc1C(O)C(O)C(=O)O

CHEM : Benzenepropanoic acid, .alpha.,beta.-dihydroxy-

MOL FOR: C9 H10 O4

MOL WT : 182.18

------------------------------ 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) = 1.13

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

Boiling Pt (deg C): 357.56 (Adapted Stein & Brown method)

Melting Pt (deg C): 120.51 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.68E-007 (Modified Grain method)

VP (Pa, 25 deg C) : 2.24E-005 (Modified Grain method)

Subcooled liquid VP: 1.49E-006 mm Hg (25 deg C, Mod-Grain method)

: 0.000199 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 1.455e+004

log Kow used: 1.13 (estimated)

no-melting pt equation used

Water Sol (Exper. database match) = 1.29e+004 mg/L (16 deg C)

Exper. Ref: BEILSTEIN

Water Sol (Exper. database match) = 9e+004 mg/L (20 deg C)

Exper. Ref: BEILSTEIN

Water Sol Estimate from Fragments:

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

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Benzyl Alcohols-acid

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

Bond Method : 3.35E-010 atm-m3/mole (3.39E-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: 2.768E-012 atm-m3/mole (2.804E-007 Pa-m3/mole)

VP: 1.68E-007 mm Hg (source: MPBPVP)

WS: 1.46E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.13 (KowWin est)

Log Kaw used: -7.863 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.993

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.1791

Biowin2 (Non-Linear Model) : 0.9939

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.5031 (days-weeks )

Biowin4 (Primary Survey Model) : 4.2343 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6543

Biowin6 (MITI Non-Linear Model): 0.7636

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.8967

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): 0.000199 Pa (1.49E-006 mm Hg)

Log Koa (Koawin est ): 8.993

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

Mackay model : 0.0151

Octanol/air (Koa) model: 0.000242

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.353

Mackay model : 0.547

Octanol/air (Koa) model: 0.019

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 20.0414 E-12 cm3/molecule-sec

Half-Life = 0.534 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 6.404 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.45 (Junge-Pankow, Mackay avg)

0.019 (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 : 0.9076 L/kg (Kow method)

Log Koc: -0.042 (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) = -1.7539 days (HL = 0.01762 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.159 (BCF = 1.442)

Log BAF Arnot-Gobas method (upper trophic) = 0.159 (BAF = 1.442)

log Kow used: 1.13 (estimated)

Volatilization from Water:

Henry LC: 3.35E-010 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.359E+006 hours (9.829E+004 days)

Half-Life from Model Lake : 2.573E+007 hours (1.072E+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 0.0175 12.8 1000

Water 28.2 208 1000

Soil 71.7 416 1000

Sediment 0.0594 1.87e+003 0

Persistence Time: 412 hr

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