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CAS Num: 003943-74-6

SMILES : Oc(ccc1C(=O)OC)c(c1)OC

CHEM : BENZOIC ACID, 4-HYDROXY-3-METHOXY-, METHYL ESTER

MOL FOR: C9 H10 O4

MOL WT : 182.18

------------------------------ 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) = 1.82

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

Boiling Pt (deg C): 285.73 (Adapted Stein & Brown method)

Melting Pt (deg C): 73.20 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000631 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0841 (Modified Grain method)

MP (exp database): 64 deg C

BP (exp database): 286 deg C

Subcooled liquid VP: 0.00146 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 1495

log Kow used: 1.82 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 2394.9 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

Phenols

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

Bond Method : 2.14E-010 atm-m3/mole (2.16E-005 Pa-m3/mole)

Group Method: 1.81E-009 atm-m3/mole (1.84E-004 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: 1.012E-007 atm-m3/mole (1.025E-002 Pa-m3/mole)

VP: 0.000631 mm Hg (source: MPBPVP)

WS: 1.5E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.82 (KowWin est)

Log Kaw used: -8.058 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 9.878

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0827

Biowin2 (Non-Linear Model) : 0.9995

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9351 (weeks )

Biowin4 (Primary Survey Model) : 3.9307 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7988

Biowin6 (MITI Non-Linear Model): 0.8725

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.8212

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): 0.195 Pa (0.00146 mm Hg)

Log Koa (Koawin est ): 9.878

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

Mackay model : 1.54E-005

Octanol/air (Koa) model: 0.00185

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000556

Mackay model : 0.00123

Octanol/air (Koa) model: 0.129

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 10.4491 E-12 cm3/molecule-sec

Half-Life = 1.024 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 12.284 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.000894 (Junge-Pankow, Mackay avg)

0.129 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 56.42 L/kg (MCI method)

Log Koc: 1.751 (MCI method)

Koc : 122.7 L/kg (Kow method)

Log Koc: 2.089 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 1.137E-002 L/mol-sec

Kb Half-Life at pH 8: 1.931 years

Kb Half-Life at pH 7: 19.315 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 0.869 (BCF = 7.394 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.8854 days (HL = 0.01302 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.412 (BCF = 2.585)

Log BAF Arnot-Gobas method (upper trophic) = 0.412 (BAF = 2.585)

log Kow used: 1.82 (estimated)

Volatilization from Water:

Henry LC: 1.81E-009 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 4.366E+005 hours (1.819E+004 days)

Half-Life from Model Lake : 4.763E+006 hours (1.985E+005 days)

Removal In Wastewater Treatment:

Total removal: 2.11 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 2.02 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 0.0335 24.6 1000

Water 21.5 360 1000

Soil 78.4 720 1000

Sediment 0.0892 3.24e+003 0

Persistence Time: 716 hr

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