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CAS Num: 094386-39-7


CHEM : Butanoic acid, 3-methyl-, 2-methyl-5-(1-methylethenyl)-2-cyclohexen-1

-yl ester

MOL FOR: C15 H24 O2

MOL WT : 236.36

------------------------------ 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) = 5.69

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

Boiling Pt (deg C): 285.07 (Adapted Stein & Brown method)

Melting Pt (deg C): 23.46 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0043 (Modified Grain method)

VP (Pa, 25 deg C) : 0.573 (Modified Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.3854

log Kow used: 5.69 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 3.6017 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


Vinyl/Allyl Esters

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

Bond Method : 2.12E-003 atm-m3/mole (2.14E+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: 3.470E-003 atm-m3/mole (3.516E+002 Pa-m3/mole)

VP: 0.0043 mm Hg (source: MPBPVP)

WS: 0.385 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.69 (KowWin est)

Log Kaw used: -1.062 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.752

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8092

Biowin2 (Non-Linear Model) : 0.9766

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8171 (weeks )

Biowin4 (Primary Survey Model) : 3.7357 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4360

Biowin6 (MITI Non-Linear Model): 0.2415

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.1681

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): 0.573 Pa (0.0043 mm Hg)

Log Koa (Koawin est ): 6.752

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

Mackay model : 5.23E-006

Octanol/air (Koa) model: 1.39E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000189

Mackay model : 0.000418

Octanol/air (Koa) model: 0.000111

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 150.9637 E-12 cm3/molecule-sec

Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.850 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 44.200001 E-17 cm3/molecule-sec

Half-Life = 0.026 Days (at 7E11 mol/cm3)

Half-Life = 37.336 Min

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.000304 (Junge-Pankow, Mackay avg)

0.000111 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2627 L/kg (MCI method)

Log Koc: 3.419 (MCI method)

Koc : 1.016E+004 L/kg (Kow method)

Log Koc: 4.007 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 4.280E-003 L/mol-sec

Kb Half-Life at pH 8: 5.132 years

Kb Half-Life at pH 7: 51.321 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 3.424 (BCF = 2656 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.1741 days (HL = 1.493 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.749 (BCF = 560.7)

Log BAF Arnot-Gobas method (upper trophic) = 2.773 (BAF = 592.8)

log Kow used: 5.69 (estimated)

Volatilization from Water:

Henry LC: 0.00212 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.993 hours

Half-Life from Model Lake : 150.7 hours (6.277 days)

Removal In Wastewater Treatment:

Total removal: 90.95 percent

Total biodegradation: 0.72 percent

Total sludge adsorption: 87.15 percent

Total to Air: 3.08 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0905 0.456 1000

Water 17.5 360 1000

Soil 81 720 1000

Sediment 1.44 3.24e+003 0

Persistence Time: 373 hr

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