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CAS Number: 5205-12-9

SMILES : CC(=C)CCOC(=O)c1ccccc1

CHEM : 3-methylbut-3-enyl benzoate

MOL FOR: C12 H14 O2

MOL WT : 190.24

------------------------------ 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) = 3.71

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

Boiling Pt (deg C): 263.29 (Adapted Stein & Brown method)

Melting Pt (deg C): 22.47 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0133 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 1.77 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 33.11

log Kow used: 3.71 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 59.026 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 9.48E-005 atm-m3/mole (9.61E+000 Pa-m3/mole)

Group Method: 2.28E-005 atm-m3/mole (2.31E+000 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: 1.005E-004 atm-m3/mole (1.019E+001 Pa-m3/mole)

VP: 0.0133 mm Hg (source: MPBPVP)

WS: 33.1 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.71 (KowWin est)

Log Kaw used: -2.412 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.122

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9592

Biowin2 (Non-Linear Model) : 0.9979

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9410 (weeks )

Biowin4 (Primary Survey Model) : 3.8071 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6426

Biowin6 (MITI Non-Linear Model): 0.7342

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5743

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): 1.79 Pa (0.0134 mm Hg)

Log Koa (Koawin est ): 6.122

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

Mackay model : 1.68E-006

Octanol/air (Koa) model: 3.25E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 6.06E-005

Mackay model : 0.000134

Octanol/air (Koa) model: 2.6E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 55.1533 E-12 cm3/molecule-sec

Half-Life = 0.194 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.327 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec

Half-Life = 0.955 Days (at 7E11 mol/cm3)

Half-Life = 22.920 Hrs

Fraction sorbed to airborne particulates (phi):

9.75E-005 (Junge-Pankow, Mackay avg)

2.6E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 623.3 L/kg (MCI method)

Log Koc: 2.795 (MCI method)

Koc : 815.9 L/kg (Kow method)

Log Koc: 2.912 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 3.776E-002 L/mol-sec

Kb Half-Life at pH 8: 212.462 days

Kb Half-Life at pH 7: 5.817 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 2.116 (BCF = 130.7 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.8523 days (HL = 0.1405 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.733 (BCF = 54.04)

Log BAF Arnot-Gobas method (upper trophic) = 1.733 (BAF = 54.04)

log Kow used: 3.71 (estimated)

Volatilization from Water:

Henry LC: 2.28E-005 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 36.83 hours (1.534 days)

Half-Life from Model Lake : 517.4 hours (21.56 days)

Removal In Wastewater Treatment:

Total removal: 19.67 percent

Total biodegradation: 0.23 percent

Total sludge adsorption: 18.43 percent

Total to Air: 1.02 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.421 3.87 1000

Water 24 360 1000

Soil 75 720 1000

Sediment 0.567 3.24e+003 0

Persistence Time: 450 hr

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