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CAS Num: 000583-60-8
SMILES : O=C(C(CCC1)C)C1
CHEM : Cyclohexanone, 2-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): 3.01 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 401 (Mean VP of Antoine & Grain methods)
BP (exp database): 162-163 deg C
VP (exp database): 2.25E+00 mm Hg (3.00E+002 Pa) at 20 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 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: 2.81E-005 atm-m3/mole (2.85E+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: 8.640E-005 atm-m3/mole (8.754E+000 Pa-m3/mole)
VP: 3.01 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: -2.557 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.097
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): 300 Pa (2.25 mm Hg)
Log Koa (Koawin est ): 4.097
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1E-008
Octanol/air (Koa) model: 3.07E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.61E-007
Mackay model : 8E-007
Octanol/air (Koa) model: 2.46E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 13.5555 E-12 cm3/molecule-sec
Half-Life = 0.789 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 9.469 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
5.81E-007 (Junge-Pankow, Mackay avg)
2.46E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 28.45 L/kg (MCI method)
Log Koc: 1.454 (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: 2.81E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 23.15 hours
Half-Life from Model Lake : 341.3 hours (14.22 days)
Removal In Wastewater Treatment:
Total removal: 3.48 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.87 percent
Total to Air: 1.52 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.29 18.9 1000
Water 33.3 360 1000
Soil 64.3 720 1000
Sediment 0.101 3.24e+003 0
Persistence Time: 376 hr