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CAS Num: 068132-80-9

SMILES : O=C(CCCC(CC)(C)C)OCC=C

CHEM : Hexanoic acid, trimethyl-, 2-propenyl ester

MOL FOR: C12 H22 O2

MOL WT : 198.31

------------------------------ 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) = 4.55

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

Boiling Pt (deg C): 228.30 (Adapted Stein & Brown method)

Melting Pt (deg C): 7.24 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0854 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 11.4 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 5.859

log Kow used: 4.55 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 11.287 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

Vinyl/Allyl Esters

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

Bond Method : 1.67E-003 atm-m3/mole (1.70E+002 Pa-m3/mole)

Group Method: 2.18E-003 atm-m3/mole (2.21E+002 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: 3.803E-003 atm-m3/mole (3.854E+002 Pa-m3/mole)

VP: 0.0854 mm Hg (source: MPBPVP)

WS: 5.86 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.55 (KowWin est)

Log Kaw used: -1.166 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.716

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6434

Biowin2 (Non-Linear Model) : 0.9275

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6890 (weeks-months)

Biowin4 (Primary Survey Model) : 3.6371 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.8004

Biowin6 (MITI Non-Linear Model): 0.8740

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3444

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): 10.7 Pa (0.0804 mm Hg)

Log Koa (Koawin est ): 5.716

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

Mackay model : 2.8E-007

Octanol/air (Koa) model: 1.28E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.01E-005

Mackay model : 2.24E-005

Octanol/air (Koa) model: 1.02E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 32.6273 E-12 cm3/molecule-sec

Half-Life = 0.328 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.934 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):

1.62E-005 (Junge-Pankow, Mackay avg)

1.02E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 500.3 L/kg (MCI method)

Log Koc: 2.699 (MCI method)

Koc : 2378 L/kg (Kow method)

Log Koc: 3.376 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 1.798E-001 L/mol-sec

Kb Half-Life at pH 8: 44.625 days

Kb Half-Life at pH 7: 1.222 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 2.666 (BCF = 463.6 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.5547 days (HL = 0.2788 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.061 (BCF = 115)

Log BAF Arnot-Gobas method (upper trophic) = 2.061 (BAF = 115)

log Kow used: 4.55 (estimated)

Volatilization from Water:

Henry LC: 0.00218 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 1.815 hours

Half-Life from Model Lake : 137.9 hours (5.745 days)

Removal In Wastewater Treatment:

Total removal: 72.37 percent

Total biodegradation: 0.40 percent

Total sludge adsorption: 50.34 percent

Total to Air: 21.64 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.48 5.86 1000

Water 21.8 900 1000

Soil 76.1 1.8e+003 1000

Sediment 0.602 8.1e+003 0

Persistence Time: 388 hr

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