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CAS Num: 000930-68-7
SMILES : O=C(C=CCC1)C1
CHEM : 2-Cyclohexen-1-one
MOL FOR: C6 H8 O1
MOL WT : 96.13
------------------------------ 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) = 1.20
Log Kow (Exper. database match) = 0.61
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 157.84 (Adapted Stein & Brown method)
Melting Pt (deg C): -28.34 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.09 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 279 (Mean VP of Antoine & Grain methods)
MP (exp database): -53 deg C
BP (exp database): 170 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3.615e+004
log Kow used: 0.61 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4175.5 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 : 2.40E-005 atm-m3/mole (2.43E+000 Pa-m3/mole)
Group Method: 2.62E-006 atm-m3/mole (2.66E-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: 7.313E-006 atm-m3/mole (7.410E-001 Pa-m3/mole)
VP: 2.09 mm Hg (source: MPBPVP)
WS: 3.62E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.61 (exp database)
Log Kaw used: -3.008 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.618
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7086
Biowin2 (Non-Linear Model) : 0.7669
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9643 (weeks )
Biowin4 (Primary Survey Model) : 3.6868 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6155
Biowin6 (MITI Non-Linear Model): 0.7942
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0629
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): 255 Pa (1.91 mm Hg)
Log Koa (Koawin est ): 3.618
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.18E-008
Octanol/air (Koa) model: 1.02E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.25E-007
Mackay model : 9.42E-007
Octanol/air (Koa) model: 8.15E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 57.2508 E-12 cm3/molecule-sec
Half-Life = 0.187 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.242 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec
Half-Life = 1.007 Days (at 7E11 mol/cm3)
Half-Life = 24.179 Hrs
Fraction sorbed to airborne particulates (phi):
6.84E-007 (Junge-Pankow, Mackay avg)
8.15E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 17.38 L/kg (MCI method)
Log Koc: 1.240 (MCI method)
Koc : 28.71 L/kg (Kow method)
Log Koc: 1.458 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.2897 days (HL = 0.05132 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.073 (BCF = 1.182)
Log BAF Arnot-Gobas method (upper trophic) = 0.073 (BAF = 1.182)
log Kow used: 0.61 (expkow database)
Volatilization from Water:
Henry LC: 2.62E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 220.1 hours (9.171 days)
Half-Life from Model Lake : 2483 hours (103.5 days)
Removal In Wastewater Treatment:
Total removal: 2.01 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.77 percent
Total to Air: 0.15 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.548 4.4 1000
Water 36.8 360 1000
Soil 62.5 720 1000
Sediment 0.0943 3.24e+003 0
Persistence Time: 385 hr