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CAS Num: 007492-69-5

SMILES : CC(=C(C)C)C(=O)OCc1ccccc1

CHEM : 2-Butenoic acid, 2,3-dimethyl-, phenylmethyl ester

MOL FOR: C13 H16 O2

MOL WT : 204.27

------------------------------ 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) = 3.94

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

Boiling Pt (deg C): 281.38 (Adapted Stein & Brown method)

Melting Pt (deg C): 24.75 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00522 (Modified Grain method)

VP (Pa, 25 deg C) : 0.695 (Modified Grain method)

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

Water Solubility at 25 deg C (mg/L): 17.87

log Kow used: 3.94 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 48.514 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Methacrylates

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

Bond Method : 2.87E-005 atm-m3/mole (2.91E+000 Pa-m3/mole)

Group Method: 5.48E-006 atm-m3/mole (5.55E-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: 7.851E-005 atm-m3/mole (7.955E+000 Pa-m3/mole)

VP: 0.00522 mm Hg (source: MPBPVP)

WS: 17.9 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.94 (KowWin est)

Log Kaw used: -2.931 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.871

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9526

Biowin2 (Non-Linear Model) : 0.9975

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9100 (weeks )

Biowin4 (Primary Survey Model) : 3.7869 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4348

Biowin6 (MITI Non-Linear Model): 0.4035

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5029

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): 0.696 Pa (0.00522 mm Hg)

Log Koa (Koawin est ): 6.871

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

Mackay model : 4.31E-006

Octanol/air (Koa) model: 1.82E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000156

Mackay model : 0.000345

Octanol/air (Koa) model: 0.000146

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 45.2475 E-12 cm3/molecule-sec

Half-Life = 0.236 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.837 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 48.059372 E-17 cm3/molecule-sec

Half-Life = 0.024 Days (at 7E11 mol/cm3)

Half-Life = 34.337 Min

Fraction sorbed to airborne particulates (phi):

0.00025 (Junge-Pankow, Mackay avg)

0.000146 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1020 L/kg (MCI method)

Log Koc: 3.009 (MCI method)

Koc : 1094 L/kg (Kow method)

Log Koc: 3.039 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 6.545E-003 L/mol-sec

Kb Half-Life at pH 8: 3.356 years

Kb Half-Life at pH 7: 33.558 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 2.268 (BCF = 185.5 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.9099 days (HL = 0.1231 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.700 (BCF = 50.06)

Log BAF Arnot-Gobas method (upper trophic) = 1.700 (BAF = 50.06)

log Kow used: 3.94 (estimated)

Volatilization from Water:

Henry LC: 5.48E-006 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 154.2 hours (6.423 days)

Half-Life from Model Lake : 1802 hours (75.06 days)

Removal In Wastewater Treatment:

Total removal: 27.59 percent

Total biodegradation: 0.30 percent

Total sludge adsorption: 27.07 percent

Total to Air: 0.22 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0552 0.52 1000

Water 24.6 360 1000

Soil 74.5 720 1000

Sediment 0.883 3.24e+003 0

Persistence Time: 459 hr

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