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CAS Num: 000089-82-7


CHEM : Cyclohexanone, 5-methyl-2-(1-methylethylidene)-, (R)-

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) = 3.20

Log Kow (Exper. database match) = 3.08

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

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

Boiling Pt (deg C): 227.28 (Adapted Stein & Brown method)

Melting Pt (deg C): 10.17 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.162 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 21.6 (Mean VP of Antoine & Grain methods)

MP (exp database): < 25 deg C

BP (exp database): 224 deg C

VP (exp database): 1.23E-01 mm Hg (1.64E+001 Pa) at 25 deg C

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

Water Solubility at 25 deg C (mg/L): 173.7

log Kow used: 3.08 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 212.83 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 : 1.04E-004 atm-m3/mole (1.05E+001 Pa-m3/mole)

Group Method: 5.87E-005 atm-m3/mole (5.95E+000 Pa-m3/mole)

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 1.868E-004 atm-m3/mole (1.893E+001 Pa-m3/mole)

VP: 0.162 mm Hg (source: MPBPVP)

WS: 174 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.08 (exp database)

Log Kaw used: -2.371 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.451

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) : 0.4498

Biowin6 (MITI Non-Linear Model): 0.4019

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.1151

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): 16.4 Pa (0.123 mm Hg)

Log Koa (Koawin est ): 5.451

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

Mackay model : 1.83E-007

Octanol/air (Koa) model: 6.93E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 6.61E-006

Mackay model : 1.46E-005

Octanol/air (Koa) model: 5.55E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 112.1689 E-12 cm3/molecule-sec

Half-Life = 0.095 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.144 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 48.059372 E-17 cm3/molecule-sec

Half-Life = 0.024 Days (at 7E11 mol/cm3)

Half-Life = 34.337 Min

Fraction sorbed to airborne particulates (phi):

1.06E-005 (Junge-Pankow, Mackay avg)

5.55E-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 : 667.3 L/kg (Kow method)

Log Koc: 2.824 (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 = 1.699 (BCF = 50.02 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.1242 days (HL = 0.7512 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.956 (BCF = 90.35)

Log BAF Arnot-Gobas method (upper trophic) = 1.956 (BAF = 90.35)

log Kow used: 3.08 (expkow database)

Volatilization from Water:

Henry LC: 5.87E-005 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 13.57 hours

Half-Life from Model Lake : 251.4 hours (10.48 days)

Removal In Wastewater Treatment:

Total removal: 9.20 percent

Total biodegradation: 0.13 percent

Total sludge adsorption: 6.20 percent

Total to Air: 2.88 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0662 0.458 1000

Water 25.7 360 1000

Soil 74 720 1000

Sediment 0.185 3.24e+003 0

Persistence Time: 404 hr

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