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CAS Num: 001193-18-6
SMILES : O=C(C=C(CC1)C)C1
CHEM : 2-Cyclohexen-1-one, 3-methyl-
MOL FOR: C7 H10 O1
MOL WT : 110.16
------------------------------ 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) = 1.75
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 177.34 (Adapted Stein & Brown method)
Melting Pt (deg C): -10.75 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.493 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 65.8 (Mean VP of Antoine & Grain methods)
MP (exp database): -21 deg C
BP (exp database): 201 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3502
log Kow used: 1.75 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2283.5 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 : 3.76E-005 atm-m3/mole (3.81E+000 Pa-m3/mole)
Group Method: 3.88E-006 atm-m3/mole (3.93E-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: 2.041E-005 atm-m3/mole (2.068E+000 Pa-m3/mole)
VP: 0.493 mm Hg (source: MPBPVP)
WS: 3.5E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.75 (KowWin est)
Log Kaw used: -2.813 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.563
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7019
Biowin2 (Non-Linear Model) : 0.7294
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9333 (weeks )
Biowin4 (Primary Survey Model) : 3.6666 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5679
Biowin6 (MITI Non-Linear Model): 0.7184
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0689
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): 60.5 Pa (0.454 mm Hg)
Log Koa (Koawin est ): 4.563
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.96E-008
Octanol/air (Koa) model: 8.97E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.79E-006
Mackay model : 3.96E-006
Octanol/air (Koa) model: 7.18E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 84.8368 E-12 cm3/molecule-sec
Half-Life = 0.126 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.513 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec
Half-Life = 0.155 Days (at 7E11 mol/cm3)
Half-Life = 3.720 Hrs
Fraction sorbed to airborne particulates (phi):
2.88E-006 (Junge-Pankow, Mackay avg)
7.18E-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 : 122.7 L/kg (Kow method)
Log Koc: 2.089 (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 = 0.820 (BCF = 6.6 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8300 days (HL = 0.1479 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.750 (BCF = 5.619)
Log BAF Arnot-Gobas method (upper trophic) = 0.750 (BAF = 5.619)
log Kow used: 1.75 (estimated)
Volatilization from Water:
Henry LC: 3.88E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 159.4 hours (6.644 days)
Half-Life from Model Lake : 1827 hours (76.14 days)
Removal In Wastewater Treatment:
Total removal: 2.29 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.97 percent
Total to Air: 0.22 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.211 1.67 1000
Water 34.2 360 1000
Soil 65.5 720 1000
Sediment 0.102 3.24e+003 0
Persistence Time: 396 hr