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CAS Number: 93762-34-6

SMILES : CC=CC(=O)OC(C)(C)Cc1ccccc1

CHEM : (2-methyl-1-phenylpropan-2-yl) (E)-but-2-enoate

MOL FOR: C14 H18 O2

MOL WT : 218.30

------------------------------ EPI SUMMARY (v4.00) --------------------------

Physical Property Inputs:

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Vapor Pressure (mm Hg) : ------

Water Solubility (mg/L): ------

Henry LC (atm-m3/mole) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = 4.21

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

Boiling Pt (deg C): 289.87 (Adapted Stein & Brown method)

Melting Pt (deg C): 48.03 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00205 (Modified Grain method)

VP (Pa, 25 deg C) : 0.274 (Modified Grain method)

Subcooled liquid VP: 0.00334 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 8.917

log Kow used: 4.21 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 13.72 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 2.74E-005 atm-m3/mole (2.77E+000 Pa-m3/mole)

Group Method: 2.74E-006 atm-m3/mole (2.78E-001 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: 6.604E-005 atm-m3/mole (6.691E+000 Pa-m3/mole)

VP: 0.00205 mm Hg (source: MPBPVP)

WS: 8.92 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.21 (KowWin est)

Log Kaw used: -2.951 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.161

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8166

Biowin2 (Non-Linear Model) : 0.9904

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.5920 (weeks-months)

Biowin4 (Primary Survey Model) : 3.5447 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4731

Biowin6 (MITI Non-Linear Model): 0.4159

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.0928

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): 0.445 Pa (0.00334 mm Hg)

Log Koa (Koawin est ): 7.161

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

Mackay model : 6.74E-006

Octanol/air (Koa) model: 3.56E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000243

Mackay model : 0.000539

Octanol/air (Koa) model: 0.000284

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 26.2044 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 28.8644 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 4.898 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 4.447 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 0.568750 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec [Trans-]

Half-Life = 2.015 Days (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 1.007 Days (at 7E11 mol/cm3) [Trans-isomer]

Fraction sorbed to airborne particulates (phi):

0.000391 (Junge-Pankow, Mackay avg)

0.000284 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1697 L/kg (MCI method)

Log Koc: 3.230 (MCI method)

Koc : 1542 L/kg (Kow method)

Log Koc: 3.188 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 3.371E-003 L/mol-sec

Kb Half-Life at pH 8: 6.516 years

Kb Half-Life at pH 7: 65.162 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 2.445 (BCF = 278.6 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.7863 days (HL = 0.1636 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.829 (BCF = 67.43)

Log BAF Arnot-Gobas method (upper trophic) = 1.829 (BAF = 67.43)

log Kow used: 4.21 (estimated)

Volatilization from Water:

Henry LC: 2.74E-006 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 317.2 hours (13.22 days)

Half-Life from Model Lake : 3584 hours (149.4 days)

Removal In Wastewater Treatment:

Total removal: 40.53 percent

Total biodegradation: 0.40 percent

Total sludge adsorption: 40.04 percent

Total to Air: 0.09 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.33 8.15 1000

Water 17.7 900 1000

Soil 80.3 1.8e+003 1000

Sediment 1.69 8.1e+003 0

Persistence Time: 1.07e+003 hr

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