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CAS Num: 000591-24-2

SMILES : O=C(CCCC1C)C1

CHEM : Cyclohexanone, 3-methyl-

MOL FOR: C7 H12 O1

MOL WT : 112.17

------------------------------ 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) = 1.54

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

Boiling Pt (deg C): 170.27 (Adapted Stein & Brown method)

Melting Pt (deg C): -21.57 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.14 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 285 (Mean VP of Antoine & Grain methods)

BP (exp database): 169.5 deg C

VP (exp database): 1.50E+00 mm Hg (2.00E+002 Pa) at 25 deg C

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

Water Solubility at 25 deg C (mg/L): 5142

log Kow used: 1.54 (estimated)

no-melting pt equation used

Water Sol (Exper. database match) = 1500 mg/L (20 deg C)

Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

Water Sol (Exper. database match) = 2.15e+004 mg/L (20 deg C)

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

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 15228 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 6.79E-005 atm-m3/mole (6.88E+000 Pa-m3/mole)

Group Method: 2.18E-005 atm-m3/mole (2.21E+000 Pa-m3/mole)

Exper Database: 1.48E-04 atm-m3/mole (1.50E+001 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: 6.142E-005 atm-m3/mole (6.224E+000 Pa-m3/mole)

VP: 2.14 mm Hg (source: MPBPVP)

WS: 5.14E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.54 (KowWin est)

Log Kaw used: -2.218 (exp database)

Log Koa (KOAWIN v1.10 estimate): 3.758

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7010

Biowin2 (Non-Linear Model) : 0.7237

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9288 (weeks )

Biowin4 (Primary Survey Model) : 3.6637 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5879

Biowin6 (MITI Non-Linear Model): 0.7225

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.0760

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): 200 Pa (1.5 mm Hg)

Log Koa (Koawin est ): 3.758

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

Mackay model : 1.5E-008

Octanol/air (Koa) model: 1.41E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 5.42E-007

Mackay model : 1.2E-006

Octanol/air (Koa) model: 1.12E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 17.0901 E-12 cm3/molecule-sec

Half-Life = 0.626 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 7.510 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

8.71E-007 (Junge-Pankow, Mackay avg)

1.12E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 27.88 L/kg (MCI method)

Log Koc: 1.445 (MCI method)

Koc : 93.87 L/kg (Kow method)

Log Koc: 1.973 (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 = 0.685 (BCF = 4.846 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.8877 days (HL = 0.1295 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.586 (BCF = 3.859)

Log BAF Arnot-Gobas method (upper trophic) = 0.586 (BAF = 3.859)

log Kow used: 1.54 (estimated)

Volatilization from Water:

Henry LC: 0.000148 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 5.271 hours

Half-Life from Model Lake : 146.3 hours (6.096 days)

Removal In Wastewater Treatment:

Total removal: 8.72 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.78 percent

Total to Air: 6.85 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 3.39 15 1000

Water 34.6 360 1000

Soil 61.9 720 1000

Sediment 0.104 3.24e+003 0

Persistence Time: 285 hr

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