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CAS Num: 000094-30-4

SMILES : O=C(OCC)c(ccc(OC)c1)c1

CHEM : Benzoic acid, 4-methoxy-, ethyl ester

MOL FOR: C10 H12 O3

MOL WT : 180.21

------------------------------ 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) = 2.40

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

Boiling Pt (deg C): 252.81 (Adapted Stein & Brown method)

Melting Pt (deg C): 33.38 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00949 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 1.26 (Mean VP of Antoine & Grain methods)

MP (exp database): 7.5 deg C

BP (exp database): 269.5 deg C

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

Water Solubility at 25 deg C (mg/L): 489.9

log Kow used: 2.40 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 631.85 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 2.73E-006 atm-m3/mole (2.76E-001 Pa-m3/mole)

Group Method: 1.99E-005 atm-m3/mole (2.01E+000 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: 4.593E-006 atm-m3/mole (4.654E-001 Pa-m3/mole)

VP: 0.00949 mm Hg (source: MPBPVP)

WS: 490 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.40 (KowWin est)

Log Kaw used: -3.952 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.352

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9678

Biowin2 (Non-Linear Model) : 0.9989

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8830 (weeks )

Biowin4 (Primary Survey Model) : 3.8938 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7981

Biowin6 (MITI Non-Linear Model): 0.8850

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6711

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): 1.29 Pa (0.0097 mm Hg)

Log Koa (Koawin est ): 6.352

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

Mackay model : 2.32E-006

Octanol/air (Koa) model: 5.52E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 8.38E-005

Mackay model : 0.000186

Octanol/air (Koa) model: 4.42E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 9.4428 E-12 cm3/molecule-sec

Half-Life = 1.133 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 13.593 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000135 (Junge-Pankow, Mackay avg)

4.42E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 78.45 L/kg (MCI method)

Log Koc: 1.895 (MCI method)

Koc : 175 L/kg (Kow method)

Log Koc: 2.243 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 3.963E-002 L/mol-sec

Kb Half-Life at pH 8: 202.433 days

Kb Half-Life at pH 7: 5.542 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 1.251 (BCF = 17.81 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.9392 days (HL = 0.115 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.208 (BCF = 16.13)

Log BAF Arnot-Gobas method (upper trophic) = 1.208 (BAF = 16.13)

log Kow used: 2.40 (estimated)

Volatilization from Water:

Henry LC: 1.99E-005 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 40.87 hours (1.703 days)

Half-Life from Model Lake : 558.4 hours (23.27 days)

Removal In Wastewater Treatment:

Total removal: 3.90 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.72 percent

Total to Air: 1.08 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 2.43 27.2 1000

Water 28.1 360 1000

Soil 69.3 720 1000

Sediment 0.141 3.24e+003 0

Persistence Time: 425 hr

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