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CAS Num: 000078-37-5

SMILES : O=C(OC(C=C)(CCC=C(C)C)C)C=Cc(cccc1)c1

CHEM : 2-Propenoic acid, 3-phenyl-, 1-ethenyl-1,5-dimethyl-4-hexenyl ester

MOL FOR: C19 H24 O2

MOL WT : 284.40

------------------------------ 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) = 6.37

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

Boiling Pt (deg C): 355.04 (Adapted Stein & Brown method)

Melting Pt (deg C): 84.83 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.68E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00357 (Modified Grain method)

Subcooled liquid VP: 0.0001 mm Hg (25 deg C, Mod-Grain method)

: 0.0134 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.05483

log Kow used: 6.37 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.13885 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Acrylates

Vinyl/Allyl Esters

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

Bond Method : 4.10E-005 atm-m3/mole (4.16E+000 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: 1.829E-004 atm-m3/mole (1.853E+001 Pa-m3/mole)

VP: 2.68E-005 mm Hg (source: MPBPVP)

WS: 0.0548 mg/L (source: WSKOWWIN)

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

Log Kow used: 6.37 (KowWin est)

Log Kaw used: -2.776 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 9.146

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7305

Biowin2 (Non-Linear Model) : 0.9579

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.5208 (weeks-months)

Biowin4 (Primary Survey Model) : 3.5178 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4557

Biowin6 (MITI Non-Linear Model): 0.2404

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.2131

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): 0.0133 Pa (0.0001 mm Hg)

Log Koa (Koawin est ): 9.146

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

Mackay model : 0.000225

Octanol/air (Koa) model: 0.000344

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00806

Mackay model : 0.0177

Octanol/air (Koa) model: 0.0267

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 137.7743 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 140.4343 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 0.932 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 0.914 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 44.224998 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 45.274998 E-17 cm3/molecule-sec [Trans-]

Half-Life = 0.622 Hrs (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 0.607 Hrs (at 7E11 mol/cm3) [Trans-isomer]

Fraction sorbed to airborne particulates (phi):

0.0129 (Junge-Pankow, Mackay avg)

0.0267 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 3.086E+004 L/kg (MCI method)

Log Koc: 4.489 (MCI method)

Koc : 2.415E+004 L/kg (Kow method)

Log Koc: 4.383 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 4.322E-003 L/mol-sec

Kb Half-Life at pH 8: 5.082 years

Kb Half-Life at pH 7: 50.815 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 3.870 (BCF = 7419 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.3104 days (HL = 2.043 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.753 (BCF = 565.7)

Log BAF Arnot-Gobas method (upper trophic) = 2.921 (BAF = 834.3)

log Kow used: 6.37 (estimated)

Volatilization from Water:

Henry LC: 4.1E-005 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 25.8 hours (1.075 days)

Half-Life from Model Lake : 422.9 hours (17.62 days)

Removal In Wastewater Treatment:

Total removal: 93.23 percent

Total biodegradation: 0.77 percent

Total sludge adsorption: 92.44 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 0.0203 0.466 1000

Water 11.9 900 1000

Soil 69.3 1.8e+003 1000

Sediment 18.8 8.1e+003 0

Persistence Time: 1.25e+003 hr

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