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CAS Num: 059151-19-8


CHEM : 2-Cyclohexene-1-carboxylic acid, 2-methyl-4-oxo-6-pentyl-, ethyl este


MOL FOR: C15 H24 O3

MOL WT : 252.36

------------------------------ 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) = 4.09

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

Boiling Pt (deg C): 337.39 (Adapted Stein & Brown method)

Melting Pt (deg C): 97.98 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 5.13E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00683 (Modified Grain method)

Subcooled liquid VP: 0.000262 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 7.423

log Kow used: 4.09 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 3.7268 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


Vinyl/Allyl Ketones

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

Bond Method : 4.90E-007 atm-m3/mole (4.96E-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: 2.295E-006 atm-m3/mole (2.325E-001 Pa-m3/mole)

VP: 5.13E-005 mm Hg (source: MPBPVP)

WS: 7.42 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.09 (KowWin est)

Log Kaw used: -4.698 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.788

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9168

Biowin2 (Non-Linear Model) : 0.9926

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0576 (weeks )

Biowin4 (Primary Survey Model) : 3.9595 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7220

Biowin6 (MITI Non-Linear Model): 0.6752

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.0749

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): 0.0349 Pa (0.000262 mm Hg)

Log Koa (Koawin est ): 8.788

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

Mackay model : 8.59E-005

Octanol/air (Koa) model: 0.000151

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00309

Mackay model : 0.00682

Octanol/air (Koa) model: 0.0119

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 98.6109 E-12 cm3/molecule-sec

Half-Life = 0.108 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.302 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec

Half-Life = 0.155 Days (at 7E11 mol/cm3)

Half-Life = 3.720 Hrs

Fraction sorbed to airborne particulates (phi):

0.00496 (Junge-Pankow, Mackay avg)

0.0119 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 451.6 L/kg (MCI method)

Log Koc: 2.655 (MCI method)

Koc : 2077 L/kg (Kow method)

Log Koc: 3.317 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 3.249E-005 L/mol-sec

Kb Half-Life at pH 8: 675.915 years

Kb Half-Life at pH 7: 6759.149 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 2.364 (BCF = 231 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.7580 days (HL = 0.1746 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.849 (BCF = 70.7)

Log BAF Arnot-Gobas method (upper trophic) = 1.849 (BAF = 70.7)

log Kow used: 4.09 (estimated)

Volatilization from Water:

Henry LC: 4.9E-007 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1900 hours (79.16 days)

Half-Life from Model Lake : 2.086E+004 hours (869.1 days)

Removal In Wastewater Treatment:

Total removal: 34.35 percent

Total biodegradation: 0.35 percent

Total sludge adsorption: 33.98 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 0.156 1.53 1000

Water 25.3 360 1000

Soil 74.1 720 1000

Sediment 0.458 3.24e+003 0

Persistence Time: 460 hr

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