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CAS Num: 052788-71-3

SMILES : O=C(OCC)C(O1)C1c(ccc(c2)C)c2

CHEM : Oxiranecarboxylic acid, 3-(4-methylphenyl)-, ethyl ester

MOL FOR: C12 H14 O3

MOL WT : 206.24

------------------------------ 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) = 3.09

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

Boiling Pt (deg C): 287.43 (Adapted Stein & Brown method)

Melting Pt (deg C): 63.77 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00165 (Modified Grain method)

VP (Pa, 25 deg C) : 0.22 (Modified Grain method)

Subcooled liquid VP: 0.00379 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 92.54

log Kow used: 3.09 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 567.51 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Epoxides, mono

Esters

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

Bond Method : 2.40E-007 atm-m3/mole (2.43E-002 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: 4.839E-006 atm-m3/mole (4.903E-001 Pa-m3/mole)

VP: 0.00165 mm Hg (source: MPBPVP)

WS: 92.5 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.09 (KowWin est)

Log Kaw used: -5.008 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.098

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.5308

Biowin2 (Non-Linear Model) : 0.7871

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8001 (weeks )

Biowin4 (Primary Survey Model) : 3.7009 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5706

Biowin6 (MITI Non-Linear Model): 0.5696

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.0161

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): 0.505 Pa (0.00379 mm Hg)

Log Koa (Koawin est ): 8.098

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

Mackay model : 5.94E-006

Octanol/air (Koa) model: 3.08E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000214

Mackay model : 0.000475

Octanol/air (Koa) model: 0.00245

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 8.3045 E-12 cm3/molecule-sec

Half-Life = 1.288 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 15.456 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000345 (Junge-Pankow, Mackay avg)

0.00245 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 156.6 L/kg (MCI method)

Log Koc: 2.195 (MCI method)

Koc : 300.7 L/kg (Kow method)

Log Koc: 2.478 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 1.534E-001 L/mol-sec

Kb Half-Life at pH 8: 52.298 days

Kb Half-Life at pH 7: 1.432 years

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

Total Ka (acid-catalyzed) at 25 deg C : 9.913E-006 L/mol-sec [cis-isomer]

Total Ka (acid-catalyzed) at 25 deg C : 2.324E-006 L/mol-sec [trans-isomer]

Ka Half-Life at pH 7: 2.216E+004 years [cis-isomer]

Ka Half-Life at pH 7: 9.451E+004 years [trans-isomer]

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 1.709 (BCF = 51.13 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.3510 days (HL = 0.04456 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.217 (BCF = 16.47)

Log BAF Arnot-Gobas method (upper trophic) = 1.217 (BAF = 16.47)

log Kow used: 3.09 (estimated)

Volatilization from Water:

Henry LC: 2.4E-007 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3505 hours (146 days)

Half-Life from Model Lake : 3.836E+004 hours (1598 days)

Removal In Wastewater Treatment:

Total removal: 6.54 percent

Total biodegradation: 0.13 percent

Total sludge adsorption: 6.40 percent

Total to Air: 0.01 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.45 30.9 1000

Water 23.8 360 1000

Soil 74.6 720 1000

Sediment 0.189 3.24e+003 0

Persistence Time: 531 hr

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