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CAS Num: 003720-16-9
SMILES : O=C(C=C(CC1CCC)C)C1
CHEM : 2-Cyclohexen-1-one, 3-methyl-5-propyl-
MOL FOR: C10 H16 O1
MOL WT : 152.24
------------------------------ 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) = 3.15
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 230.70 (Adapted Stein & Brown method)
Melting Pt (deg C): 19.61 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.116 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 15.5 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 152.4
log Kow used: 3.15 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 80.558 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 : 8.79E-005 atm-m3/mole (8.90E+000 Pa-m3/mole)
Group Method: 1.31E-005 atm-m3/mole (1.33E+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: 1.525E-004 atm-m3/mole (1.545E+001 Pa-m3/mole)
VP: 0.116 mm Hg (source: MPBPVP)
WS: 152 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.15 (KowWin est)
Log Kaw used: -2.444 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.594
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6819
Biowin2 (Non-Linear Model) : 0.5972
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8403 (weeks )
Biowin4 (Primary Survey Model) : 3.6059 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5347
Biowin6 (MITI Non-Linear Model): 0.5583
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): 14.7 Pa (0.11 mm Hg)
Log Koa (Koawin est ): 5.594
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.05E-007
Octanol/air (Koa) model: 9.64E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.39E-006
Mackay model : 1.64E-005
Octanol/air (Koa) model: 7.71E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 94.5322 E-12 cm3/molecule-sec
Half-Life = 0.113 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.358 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):
1.19E-005 (Junge-Pankow, Mackay avg)
7.71E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 155.5 L/kg (MCI method)
Log Koc: 2.192 (MCI method)
Koc : 729.6 L/kg (Kow method)
Log Koc: 2.863 (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 = 1.743 (BCF = 55.35 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2979 days (HL = 0.5036 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.937 (BCF = 86.55)
Log BAF Arnot-Gobas method (upper trophic) = 1.937 (BAF = 86.55)
log Kow used: 3.15 (estimated)
Volatilization from Water:
Henry LC: 1.31E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 56.4 hours (2.35 days)
Half-Life from Model Lake : 718.8 hours (29.95 days)
Removal In Wastewater Treatment:
Total removal: 7.84 percent
Total biodegradation: 0.14 percent
Total sludge adsorption: 7.02 percent
Total to Air: 0.69 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.181 1.57 1000
Water 26.6 360 1000
Soil 73 720 1000
Sediment 0.211 3.24e+003 0
Persistence Time: 435 hr