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CAS Num: 007764-50-3


CHEM : Cyclohexanone, 2-methyl-5-(1-methylethenyl)-

MOL FOR: C10 H16 O1

MOL WT : 152.24

------------------------------ 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) = 2.86

Log Kow (Exper. database match) = 2.85

Exper. Ref: GRIFFIN,S ET AL. (1999)

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

Boiling Pt (deg C): 217.88 (Adapted Stein & Brown method)

Melting Pt (deg C): -0.75 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.183 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 24.4 (Mean VP of Antoine & Grain methods)

MP (exp database): -11 deg C

BP (exp database): 87-88 @ 6 mm Hg deg C

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

Water Solubility at 25 deg C (mg/L): 273.1

log Kow used: 2.85 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 1000 mg/L (20 deg C)


Water Sol (Exper. database match) = 1020 mg/L (15 deg C)

Exper. Ref: STEPHEN,H & STEPHEN,T (1963)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 897.09 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 1.40E-004 atm-m3/mole (1.41E+001 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: 1.342E-004 atm-m3/mole (1.360E+001 Pa-m3/mole)

VP: 0.183 mm Hg (source: MPBPVP)

WS: 273 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.85 (exp database)

Log Kaw used: -2.242 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.092

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6819

Biowin2 (Non-Linear Model) : 0.5972

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8403 (weeks )

Biowin4 (Primary Survey Model) : 3.6059 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4742

Biowin6 (MITI Non-Linear Model): 0.3801

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.1431

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): 22.9 Pa (0.172 mm Hg)

Log Koa (Koawin est ): 5.092

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

Mackay model : 1.31E-007

Octanol/air (Koa) model: 3.03E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 4.72E-006

Mackay model : 1.05E-005

Octanol/air (Koa) model: 2.43E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 69.9173 E-12 cm3/molecule-sec

Half-Life = 0.153 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.836 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec

Half-Life = 0.955 Days (at 7E11 mol/cm3)

Half-Life = 22.920 Hrs

Fraction sorbed to airborne particulates (phi):

7.59E-006 (Junge-Pankow, Mackay avg)

2.43E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 136.2 L/kg (MCI method)

Log Koc: 2.134 (MCI method)

Koc : 497.9 L/kg (Kow method)

Log Koc: 2.697 (Kow method)

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

Rate constants can NOT be estimated for this structure!

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 1.547 (BCF = 35.27 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.2297 days (HL = 0.5892 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.757 (BCF = 57.19)

Log BAF Arnot-Gobas method (upper trophic) = 1.757 (BAF = 57.19)

log Kow used: 2.85 (expkow database)

Volatilization from Water:

Henry LC: 0.00014 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 6.419 hours

Half-Life from Model Lake : 173.5 hours (7.229 days)

Removal In Wastewater Treatment:

Total removal: 10.76 percent

Total biodegradation: 0.11 percent

Total sludge adsorption: 4.31 percent

Total to Air: 6.34 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.547 3.16 1000

Water 24.8 360 1000

Soil 74.5 720 1000

Sediment 0.179 3.24e+003 0

Persistence Time: 371 hr

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