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CAS Num: 061312-35-4

SMILES : O=C(OCc(ccc(OC)c1)c1)CC(=O)C

CHEM : Butanoic acid, 3-oxo-, (4-methoxyphenyl)methyl ester

MOL FOR: C12 H14 O4

MOL WT : 222.24

------------------------------ 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) = 1.09

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

Boiling Pt (deg C): 314.33 (Adapted Stein & Brown method)

Melting Pt (deg C): 87.57 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000228 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0303 (Modified Grain method)

Subcooled liquid VP: 0.000909 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 3894

log Kow used: 1.09 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1934.1 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 5.63E-010 atm-m3/mole (5.71E-005 Pa-m3/mole)

Group Method: Incomplete

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 1.712E-008 atm-m3/mole (1.735E-003 Pa-m3/mole)

VP: 0.000228 mm Hg (source: MPBPVP)

WS: 3.89E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.09 (KowWin est)

Log Kaw used: -7.638 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.728

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9547

Biowin2 (Non-Linear Model) : 0.9968

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7677 (weeks )

Biowin4 (Primary Survey Model) : 3.8110 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7351

Biowin6 (MITI Non-Linear Model): 0.8229

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.2718

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): 0.121 Pa (0.000909 mm Hg)

Log Koa (Koawin est ): 8.728

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

Mackay model : 2.48E-005

Octanol/air (Koa) model: 0.000131

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000893

Mackay model : 0.00198

Octanol/air (Koa) model: 0.0104

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 28.8419 E-12 cm3/molecule-sec

Half-Life = 0.371 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 4.450 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.00143 (Junge-Pankow, Mackay avg)

0.0104 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 29.08 L/kg (MCI method)

Log Koc: 1.464 (MCI method)

Koc : 51.75 L/kg (Kow method)

Log Koc: 1.714 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 1.804E+000 L/mol-sec

Kb Half-Life at pH 8: 4.446 days

Kb Half-Life at pH 7: 44.461 days

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 0.389 (BCF = 2.449 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.9650 days (HL = 0.01084 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.101 (BCF = 1.263)

Log BAF Arnot-Gobas method (upper trophic) = 0.101 (BAF = 1.263)

log Kow used: 1.09 (estimated)

Volatilization from Water:

Henry LC: 5.63E-010 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.55E+006 hours (6.46E+004 days)

Half-Life from Model Lake : 1.691E+007 hours (7.047E+005 days)

Removal In Wastewater Treatment:

Total removal: 1.90 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.80 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 0.011 8.9 1000

Water 24.7 360 1000

Soil 75.3 720 1000

Sediment 0.075 3.24e+003 0

Persistence Time: 687 hr

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