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CAS Number: 2150-47-2

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

CHEM : Benzoic acid, 2,4-dihydroxy-, methyl ester

MOL FOR: C8 H8 O4

MOL WT : 168.15

------------------------------ 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) = 2.12

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

Boiling Pt (deg C): 300.29 (Adapted Stein & Brown method)

Melting Pt (deg C): 96.00 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.92E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00389 (Modified Grain method)

MP (exp database): 118-121 deg C

Subcooled liquid VP: 0.000243 mm Hg (25 deg C, Mod-Grain method)

: 0.0324 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 3666

log Kow used: 2.12 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 27146 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Esters

Phenols, Poly

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

Bond Method : 4.73E-010 atm-m3/mole (4.79E-005 Pa-m3/mole)

Group Method: 2.74E-013 atm-m3/mole (2.78E-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: 1.762E-009 atm-m3/mole (1.786E-004 Pa-m3/mole)

VP: 2.92E-005 mm Hg (source: MPBPVP)

WS: 3.67E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.12 (KowWin est)

Log Kaw used: -7.714 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 9.834

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0733

Biowin2 (Non-Linear Model) : 0.9985

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0806 (weeks )

Biowin4 (Primary Survey Model) : 3.9135 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7091

Biowin6 (MITI Non-Linear Model): 0.8137

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.8035

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): 0.0324 Pa (0.000243 mm Hg)

Log Koa (Koawin est ): 9.834

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

Mackay model : 9.26E-005

Octanol/air (Koa) model: 0.00167

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00333

Mackay model : 0.00735

Octanol/air (Koa) model: 0.118

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 183.5098 E-12 cm3/molecule-sec

Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.699 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.00534 (Junge-Pankow, Mackay avg)

0.118 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 113.1 L/kg (MCI method)

Log Koc: 2.053 (MCI method)

Koc : 232.2 L/kg (Kow method)

Log Koc: 2.366 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Total Kb for pH > 8 at 25 deg C : 6.365E-003 L/mol-sec

Kb Half-Life at pH 8: 3.451 years

Kb Half-Life at pH 7: 34.506 years

(Total Kb applies only to esters, carbmates, alkyl halides)

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 1.068 (BCF = 11.7 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -2.4051 days (HL = 0.003934 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.453 (BCF = 2.841)

Log BAF Arnot-Gobas method (upper trophic) = 0.453 (BAF = 2.841)

log Kow used: 2.12 (estimated)

Volatilization from Water:

Henry LC: 4.73E-010 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.605E+006 hours (6.688E+004 days)

Half-Life from Model Lake : 1.751E+007 hours (7.296E+005 days)

Removal In Wastewater Treatment:

Total removal: 2.37 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.27 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 0.00818 1.4 1000

Water 19.5 360 1000

Soil 80.4 720 1000

Sediment 0.124 3.24e+003 0

Persistence Time: 722 hr

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