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CAS Number: 874-23-7
SMILES : O=C(C(C(=O)CCC1)C1)C
CHEM : Cyclohexanone, 2-acetyl-
MOL FOR: C8 H12 O2
MOL WT : 140.18
------------------------------ EPI SUMMARY (v4.11) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 1.34
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 229.00 (Adapted Stein & Brown method)
Melting Pt (deg C): 26.17 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.117 (Modified Grain method)
VP (Pa, 25 deg C) : 15.6 (Modified Grain method)
Subcooled liquid VP: 0.12 mm Hg (25 deg C, Mod-Grain method)
: 16 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 5999
log Kow used: 1.34 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.1683e+005 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.44E-008 atm-m3/mole (3.48E-003 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: 3.597E-006 atm-m3/mole (3.645E-001 Pa-m3/mole)
VP: 0.117 mm Hg (source: MPBPVP)
WS: 6E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.34 (KowWin est)
Log Kaw used: -5.852 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.192
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6945
Biowin2 (Non-Linear Model) : 0.5280
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8444 (weeks )
Biowin4 (Primary Survey Model) : 3.6010 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6223
Biowin6 (MITI Non-Linear Model): 0.7274
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4679
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): 16 Pa (0.12 mm Hg)
Log Koa (Koawin est ): 7.192
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.88E-007
Octanol/air (Koa) model: 3.82E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.77E-006
Mackay model : 1.5E-005
Octanol/air (Koa) model: 0.000305
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 12.6797 E-12 cm3/molecule-sec
Half-Life = 0.844 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 10.123 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.09E-005 (Junge-Pankow, Mackay avg)
0.000305 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 114.2 L/kg (Kow method)
Log Koc: 2.057 (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 v3.01):
Log BCF from regression-based method = 0.551 (BCF = 3.556 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.2022 days (HL = 0.06277 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.392 (BCF = 2.468)
Log BAF Arnot-Gobas method (upper trophic) = 0.392 (BAF = 2.468)
log Kow used: 1.34 (estimated)
Volatilization from Water:
Henry LC: 3.44E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.015E+004 hours (839.7 days)
Half-Life from Model Lake : 2.199E+005 hours (9164 days)
Removal In Wastewater Treatment:
Total removal: 1.94 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.84 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.54 20.2 1000
Water 32.9 360 1000
Soil 66.5 720 1000
Sediment 0.0741 3.24e+003 0
Persistence Time: 543 hr