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CAS Number: 69959-44-0

SMILES : OC(=O)c1ccc(O)cc1

CHEM :

MOL FOR: C7 H6 O3

MOL WT : 138.12

------------------------------ 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) = 1.39

Log Kow (Exper. database match) = 1.58

Exper. Ref: HANSCH,C ET AL. (1995)

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

Boiling Pt (deg C): 298.03 (Adapted Stein & Brown method)

Melting Pt (deg C): 93.83 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 7.03E-006 (Modified Grain method)

VP (Pa, 25 deg C) : 0.000938 (Modified Grain method)

MP (exp database): 214.5 deg C

VP (exp database): 1.92E-07 mm Hg (2.56E-005 Pa) at 25 deg C

Subcooled liquid VP: 1.44E-005 mm Hg (25 deg C, exp database VP )

: 0.00192 Pa (25 deg C, exp database VP )

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

Water Solubility at 25 deg C (mg/L): 1.45e+004

log Kow used: 1.58 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 5000 mg/L (25 deg C)

Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 4872.4 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Phenols-acid

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

Bond Method : 1.13E-011 atm-m3/mole (1.14E-006 Pa-m3/mole)

Group Method: 5.60E-012 atm-m3/mole (5.68E-007 Pa-m3/mole)

Exper Database: 6.98E-12 atm-m3/mole (7.07E-007 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: 8.811E-011 atm-m3/mole (8.928E-006 Pa-m3/mole)

VP: 7.03E-006 mm Hg (source: MPBPVP)

WS: 1.45E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.58 (exp database)

Log Kaw used: -9.545 (exp database)

Log Koa (KOAWIN v1.10 estimate): 11.125

Log Koa (experimental database): 8.080

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9745

Biowin2 (Non-Linear Model) : 0.9876

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0382 (weeks )

Biowin4 (Primary Survey Model) : 3.6959 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7753

Biowin6 (MITI Non-Linear Model): 0.8757

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.8007

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): 0.00192 Pa (1.44E-005 mm Hg)

Log Koa (Exp database): 8.080

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

Mackay model : 0.00156

Octanol/air (Koa) model: 2.95E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0534

Mackay model : 0.111

Octanol/air (Koa) model: 0.00236

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 13.0001 E-12 cm3/molecule-sec

Half-Life = 0.823 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 9.873 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.0823 (Junge-Pankow, Mackay avg)

0.00236 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 21.26 L/kg (MCI method)

Log Koc: 1.328 (MCI method)

Koc : 15.72 L/kg (Kow method)

Log Koc: 1.197 (Kow method)

Experimental Log Koc: 1.43 (database)

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) = -1.2406 days (HL = 0.05746 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.536 (BCF = 3.434)

Log BAF Arnot-Gobas method (upper trophic) = 0.536 (BAF = 3.434)

log Kow used: 1.58 (expkow database)

Volatilization from Water:

Henry LC: 6.98E-012 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 9.858E+007 hours (4.107E+006 days)

Half-Life from Model Lake : 1.075E+009 hours (4.481E+007 days)

Removal In Wastewater Treatment:

Total removal: 2.00 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.91 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 0.000144 19.7 1000

Water 26.3 360 1000

Soil 73.6 720 1000

Sediment 0.0715 3.24e+003 0

Persistence Time: 677 hr

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