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CAS Num: 074367-97-8

SMILES : O1C(C)(c2ccc(C)cc2)C1C(=O)OCC

CHEM : Oxiranecarboxylic acid, 3-methyl-3-(4-methylphenyl)-, ethylester

MOL FOR: C13 H16 O3

MOL WT : 220.27

------------------------------ 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) = 3.55

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

Boiling Pt (deg C): 294.62 (Adapted Stein & Brown method)

Melting Pt (deg C): 75.10 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00087 (Modified Grain method)

VP (Pa, 25 deg C) : 0.116 (Modified Grain method)

Subcooled liquid VP: 0.0026 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 32.02

log Kow used: 3.55 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 258.49 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Epoxides, mono


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

Bond Method : 3.18E-007 atm-m3/mole (3.22E-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: 7.875E-006 atm-m3/mole (7.979E-001 Pa-m3/mole)

VP: 0.00087 mm Hg (source: MPBPVP)

WS: 32 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.55 (KowWin est)

Log Kaw used: -4.886 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.436

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.3402

Biowin2 (Non-Linear Model) : 0.3509

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.5570 (weeks-months)

Biowin4 (Primary Survey Model) : 3.5272 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6067

Biowin6 (MITI Non-Linear Model): 0.5078

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.4307

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 0.347 Pa (0.0026 mm Hg)

Log Koa (Koawin est ): 8.436

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

Mackay model : 8.65E-006

Octanol/air (Koa) model: 6.7E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000312

Mackay model : 0.000692

Octanol/air (Koa) model: 0.00533

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 8.6371 E-12 cm3/molecule-sec

Half-Life = 1.238 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 14.861 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000502 (Junge-Pankow, Mackay avg)

0.00533 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 240.1 L/kg (MCI method)

Log Koc: 2.380 (MCI method)

Koc : 540.2 L/kg (Kow method)

Log Koc: 2.733 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 3.249E-005 L/mol-sec

Kb Half-Life at pH 8: 675.915 years

Kb Half-Life at pH 7: 6759.149 years

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

Total Ka (acid-catalyzed) at 25 deg C : 1.072E-002 L/mol-sec [cis-isomer]

Total Ka (acid-catalyzed) at 25 deg C : 2.512E-003 L/mol-sec [trans-isomer]

Ka Half-Life at pH 7: 20.497 years [cis-isomer]

Ka Half-Life at pH 7: 87.436 years [trans-isomer]

(Total Ka applies to epoxide(s) only)

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 2.008 (BCF = 101.8 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.8380 days (HL = 0.1452 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.723 (BCF = 52.87)

Log BAF Arnot-Gobas method (upper trophic) = 1.723 (BAF = 52.87)

log Kow used: 3.55 (estimated)

Volatilization from Water:

Henry LC: 3.18E-007 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2734 hours (113.9 days)

Half-Life from Model Lake : 2.995E+004 hours (1248 days)

Removal In Wastewater Treatment:

Total removal: 14.23 percent

Total biodegradation: 0.19 percent

Total sludge adsorption: 14.03 percent

Total to Air: 0.02 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.713 29.7 1000

Water 18.9 900 1000

Soil 80.1 1.8e+003 1000

Sediment 0.261 8.1e+003 0

Persistence Time: 1.14e+003 hr

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