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CAS Num: 000089-86-1

SMILES : O=C(O)c(c(O)cc(O)c1)c1

CHEM : Benzoic acid, 2,4-dihydroxy-


MOL WT : 154.12

------------------------------ EPI SUMMARY (v4.00) --------------------------

Physical Property Inputs:

Water Solubility (mg/L): ------

Vapor Pressure (mm Hg) : ------

Henry LC (atm-m3/mole) : ------

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = 1.76

Log Kow (Exper. database match) = 1.63

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

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

Boiling Pt (deg C): 338.41 (Adapted Stein & Brown method)

Melting Pt (deg C): 128.34 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.58E-007 (Modified Grain method)

VP (Pa, 25 deg C) : 2.11E-005 (Modified Grain method)

MP (exp database): 226 dec deg C

Subcooled liquid VP: 2.26E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.00302 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 1.122e+004

log Kow used: 1.63 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 5780 mg/L (25 deg C)


Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 2381.5 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Salicylic Acid-acid

Phenols, Poly -acid

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

Bond Method : 1.48E-012 atm-m3/mole (1.50E-007 Pa-m3/mole)

Group Method: 6.89E-016 atm-m3/mole (6.99E-011 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: 2.856E-012 atm-m3/mole (2.894E-007 Pa-m3/mole)

VP: 1.58E-007 mm Hg (source: MPBPVP)

WS: 1.12E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.63 (exp database)

Log Kaw used: -10.218 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 11.848

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0827

Biowin2 (Non-Linear Model) : 0.9937

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0592 (weeks )

Biowin4 (Primary Survey Model) : 3.7125 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7837

Biowin6 (MITI Non-Linear Model): 0.8651

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.9768

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): 0.00301 Pa (2.26E-005 mm Hg)

Log Koa (Koawin est ): 11.848

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

Mackay model : 0.000996

Octanol/air (Koa) model: 0.173

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0347

Mackay model : 0.0738

Octanol/air (Koa) model: 0.933

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 200.8000 E-12 cm3/molecule-sec

Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.639 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.0542 (Junge-Pankow, Mackay avg)

0.933 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 27.87 L/kg (MCI method)

Log Koc: 1.445 (MCI method)

Koc : 24.6 L/kg (Kow method)

Log Koc: 1.391 (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 v3.00):

Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -2.0054 days (HL = 0.009877 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.275 (BCF = 1.883)

Log BAF Arnot-Gobas method (upper trophic) = 0.275 (BAF = 1.883)

log Kow used: 1.63 (expkow database)

Volatilization from Water:

Henry LC: 1.48E-012 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 4.911E+008 hours (2.046E+007 days)

Half-Life from Model Lake : 5.358E+009 hours (2.232E+008 days)

Removal In Wastewater Treatment:

Total removal: 2.02 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.92 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 4.51e-005 1.28 1000

Water 24.8 360 1000

Soil 75.1 720 1000

Sediment 0.0742 3.24e+003 0

Persistence Time: 690 hr

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