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CAS Num: 006947-02-0


CHEM : Butanoic acid, 3-oxo-, cyclohexyl ester

MOL FOR: C10 H16 O3

MOL WT : 184.24

------------------------------ 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) = 1.58

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

Boiling Pt (deg C): 254.68 (Adapted Stein & Brown method)

Melting Pt (deg C): 31.99 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0181 (Modified Grain method)

VP (Pa, 25 deg C) : 2.41 (Modified Grain method)

Subcooled liquid VP: 0.0209 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 2371

log Kow used: 1.58 (estimated)

no-melting pt equation used

Water Sol (Exper. database match) = 230 mg/L (35 deg C)


Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 12765 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 2.14E-007 atm-m3/mole (2.17E-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: 1.851E-006 atm-m3/mole (1.875E-001 Pa-m3/mole)

VP: 0.0181 mm Hg (source: MPBPVP)

WS: 2.37E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.58 (KowWin est)

Log Kaw used: -5.058 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.638

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8408

Biowin2 (Non-Linear Model) : 0.9823

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9098 (weeks )

Biowin4 (Primary Survey Model) : 3.7887 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7864

Biowin6 (MITI Non-Linear Model): 0.8796

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.0018

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): 2.79 Pa (0.0209 mm Hg)

Log Koa (Koawin est ): 6.638

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

Mackay model : 1.08E-006

Octanol/air (Koa) model: 1.07E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 3.89E-005

Mackay model : 8.61E-005

Octanol/air (Koa) model: 8.53E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 12.0804 E-12 cm3/molecule-sec

Half-Life = 0.885 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 10.625 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

6.25E-005 (Junge-Pankow, Mackay avg)

8.53E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 24.9 L/kg (MCI method)

Log Koc: 1.396 (MCI method)

Koc : 84.93 L/kg (Kow method)

Log Koc: 1.929 (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 = 0.706 (BCF = 5.085 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.7028 days (HL = 0.01982 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.374 (BCF = 2.364)

Log BAF Arnot-Gobas method (upper trophic) = 0.374 (BAF = 2.364)

log Kow used: 1.58 (estimated)

Volatilization from Water:

Henry LC: 2.14E-007 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3715 hours (154.8 days)

Half-Life from Model Lake : 4.064E+004 hours (1693 days)

Removal In Wastewater Treatment:

Total removal: 2.01 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.90 percent

Total to Air: 0.01 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.35 21.2 1000

Water 31.5 360 1000

Soil 67.1 720 1000

Sediment 0.0905 3.24e+003 0

Persistence Time: 467 hr

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