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CAS Number: 67526-82-3

SMILES : c1ccc(c(c1)c2ccc(cc2)O)C(=O)O

CHEM :

MOL FOR: C13 H10 O3

MOL WT : 214.22

------------------------------ 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) = 2.82

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

Boiling Pt (deg C): 402.00 (Adapted Stein & Brown method)

Melting Pt (deg C): 157.01 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 6.92E-008 (Modified Grain method)

VP (Pa, 25 deg C) : 9.23E-006 (Modified Grain method)

Subcooled liquid VP: 1.55E-006 mm Hg (25 deg C, Mod-Grain method)

: 0.000207 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 553

log Kow used: 2.82 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1271.2 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Phenols-acid

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

Bond Method : 8.66E-013 atm-m3/mole (8.78E-008 Pa-m3/mole)

Group Method: 4.45E-013 atm-m3/mole (4.51E-008 Pa-m3/mole)

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

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

HLC: 3.527E-011 atm-m3/mole (3.574E-006 Pa-m3/mole)

VP: 6.92E-008 mm Hg (source: MPBPVP)

WS: 553 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.82 (KowWin est)

Log Kaw used: -10.451 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 13.271

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9382

Biowin2 (Non-Linear Model) : 0.9644

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8700 (weeks )

Biowin4 (Primary Survey Model) : 3.5861 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5818

Biowin6 (MITI Non-Linear Model): 0.5587

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4189

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): 0.000207 Pa (1.55E-006 mm Hg)

Log Koa (Koawin est ): 13.271

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

Mackay model : 0.0145

Octanol/air (Koa) model: 4.58

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.344

Mackay model : 0.537

Octanol/air (Koa) model: 0.997

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 25.7232 E-12 cm3/molecule-sec

Half-Life = 0.416 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 4.990 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.441 (Junge-Pankow, Mackay avg)

0.997 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 763.3 L/kg (MCI method)

Log Koc: 2.883 (MCI method)

Koc : 76.28 L/kg (Kow method)

Log Koc: 1.882 (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) = -0.0947 days (HL = 0.8041 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.759 (BCF = 57.47)

Log BAF Arnot-Gobas method (upper trophic) = 1.759 (BAF = 57.48)

log Kow used: 2.82 (estimated)

Volatilization from Water:

Henry LC: 4.45E-013 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 1.926E+009 hours (8.024E+007 days)

Half-Life from Model Lake : 2.101E+010 hours (8.753E+008 days)

Removal In Wastewater Treatment:

Total removal: 4.42 percent

Total biodegradation: 0.11 percent

Total sludge adsorption: 4.31 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 1.28e-005 9.98 1000

Water 16.4 360 1000

Soil 83.1 720 1000

Sediment 0.46 3.24e+003 0

Persistence Time: 781 hr

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