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CAS Num: 059557-05-0

SMILES : CC(=O)CC(=O)OC1CC(CCC1C(C)C)C

CHEM : Butanoic acid, 3-oxo-, 5-methyl-2-(1-methylethyl)cyclohexylester, [1R

-(1a,2 ,5a)]-

MOL FOR: C14 H24 O3

MOL WT : 240.35

------------------------------ 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) = 3.32

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

Boiling Pt (deg C): 299.70 (Adapted Stein & Brown method)

Melting Pt (deg C): 55.94 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00103 (Modified Grain method)

VP (Pa, 25 deg C) : 0.137 (Modified Grain method)

Subcooled liquid VP: 0.00198 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 39.14

log Kow used: 3.32 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 215.66 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 6.66E-007 atm-m3/mole (6.75E-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: 8.322E-006 atm-m3/mole (8.433E-001 Pa-m3/mole)

VP: 0.00103 mm Hg (source: MPBPVP)

WS: 39.1 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.32 (KowWin est)

Log Kaw used: -4.565 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.885

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8141

Biowin2 (Non-Linear Model) : 0.9617

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7858 (weeks )

Biowin4 (Primary Survey Model) : 3.7077 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5555

Biowin6 (MITI Non-Linear Model): 0.4002

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.0838

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): 0.264 Pa (0.00198 mm Hg)

Log Koa (Koawin est ): 7.885

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

Mackay model : 1.14E-005

Octanol/air (Koa) model: 1.88E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00041

Mackay model : 0.000908

Octanol/air (Koa) model: 0.0015

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 18.6875 E-12 cm3/molecule-sec

Half-Life = 0.572 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 6.868 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000659 (Junge-Pankow, Mackay avg)

0.0015 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 195.2 L/kg (MCI method)

Log Koc: 2.290 (MCI method)

Koc : 778.9 L/kg (Kow method)

Log Koc: 2.891 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 1.344E-001 L/mol-sec

Kb Half-Life at pH 8: 59.701 days

Kb Half-Life at pH 7: 1.635 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 1.857 (BCF = 71.94 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.9339 days (HL = 0.1164 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.602 (BCF = 40.02)

Log BAF Arnot-Gobas method (upper trophic) = 1.602 (BAF = 40.02)

log Kow used: 3.32 (estimated)

Volatilization from Water:

Henry LC: 6.66E-007 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1364 hours (56.85 days)

Half-Life from Model Lake : 1.502E+004 hours (625.6 days)

Removal In Wastewater Treatment:

Total removal: 9.57 percent

Total biodegradation: 0.16 percent

Total sludge adsorption: 9.38 percent

Total to Air: 0.03 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.1 13.7 1000

Water 25.7 360 1000

Soil 73 720 1000

Sediment 0.24 3.24e+003 0

Persistence Time: 472 hr

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