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CAS Num: 000078-35-3

SMILES : O=C(OC(C=C)(CCC=C(C)C)C)C(C)C

CHEM : Propanoic acid, 2-methyl-, 1-ethenyl-1,5-dimethyl-4-hexenyl ester

MOL FOR: C14 H24 O2

MOL WT : 224.35

------------------------------ 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) = 5.30

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

Boiling Pt (deg C): 253.99 (Adapted Stein & Brown method)

Melting Pt (deg C): 8.99 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0823 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 11 (Mean VP of Antoine & Grain methods)

MP (exp database): <25 deg C

BP (exp database): 229 deg C

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

Water Solubility at 25 deg C (mg/L): 0.9804

log Kow used: 5.30 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 6.5604 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 : 3.06E-003 atm-m3/mole (3.10E+002 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: 2.478E-002 atm-m3/mole (2.511E+003 Pa-m3/mole)

VP: 0.0823 mm Hg (source: MPBPVP)

WS: 0.98 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.30 (KowWin est)

Log Kaw used: -0.903 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.203

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6310

Biowin2 (Non-Linear Model) : 0.8984

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6315 (weeks-months)

Biowin4 (Primary Survey Model) : 3.5996 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5310

Biowin6 (MITI Non-Linear Model): 0.4662

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.1321

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): 10.3 Pa (0.0776 mm Hg)

Log Koa (Koawin est ): 6.203

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

Mackay model : 2.9E-007

Octanol/air (Koa) model: 3.92E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.05E-005

Mackay model : 2.32E-005

Octanol/air (Koa) model: 3.13E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 117.1371 E-12 cm3/molecule-sec

Half-Life = 0.091 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.096 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 43.174999 E-17 cm3/molecule-sec

Half-Life = 0.027 Days (at 7E11 mol/cm3)

Half-Life = 38.222 Min

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

1.68E-005 (Junge-Pankow, Mackay avg)

3.13E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1290 L/kg (MCI method)

Log Koc: 3.111 (MCI method)

Koc : 6182 L/kg (Kow method)

Log Koc: 3.791 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 1.668E-002 L/mol-sec

Kb Half-Life at pH 8: 1.317 years

Kb Half-Life at pH 7: 13.170 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 3.161 (BCF = 1448 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.0658 days (HL = 0.8595 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.536 (BCF = 343.8)

Log BAF Arnot-Gobas method (upper trophic) = 2.540 (BAF = 346.5)

log Kow used: 5.30 (estimated)

Volatilization from Water:

Henry LC: 0.00306 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.815 hours

Half-Life from Model Lake : 145.4 hours (6.058 days)

Removal In Wastewater Treatment:

Total removal: 88.00 percent

Total biodegradation: 0.62 percent

Total sludge adsorption: 78.43 percent

Total to Air: 8.96 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0959 0.494 1000

Water 16.3 900 1000

Soil 82.5 1.8e+003 1000

Sediment 1.16 8.1e+003 0

Persistence Time: 509 hr

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