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CAS Num: 068845-35-2
SMILES : O=C1CC(C(C(=C1C)CC)(CC)CC)(C)C
CHEM : 2-Cyclohexen-1-one, triethyltrimethyl-
MOL FOR: C15 H26 O1
MOL WT : 222.37
------------------------------ 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) = 5.51
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 290.84 (Adapted Stein & Brown method)
Melting Pt (deg C): 80.98 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00166 (Modified Grain method)
VP (Pa, 25 deg C) : 0.222 (Modified Grain method)
Subcooled liquid VP: 0.00568 mm Hg (25 deg C, Mod-Grain method)
: 0.758 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.6592
log Kow used: 5.51 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.89788 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 : 4.28E-004 atm-m3/mole (4.33E+001 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: 7.368E-004 atm-m3/mole (7.466E+001 Pa-m3/mole)
VP: 0.00166 mm Hg (source: MPBPVP)
WS: 0.659 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.51 (KowWin est)
Log Kaw used: -1.757 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.267
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2806
Biowin2 (Non-Linear Model) : 0.0172
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2610 (weeks-months)
Biowin4 (Primary Survey Model) : 3.1978 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4740
Biowin6 (MITI Non-Linear Model): 0.3496
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.7437
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.757 Pa (0.00568 mm Hg)
Log Koa (Koawin est ): 7.267
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.96E-006
Octanol/air (Koa) model: 4.54E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000143
Mackay model : 0.000317
Octanol/air (Koa) model: 0.000363
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 104.0657 E-12 cm3/molecule-sec
Half-Life = 0.103 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.233 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):
0.00023 (Junge-Pankow, Mackay avg)
0.000363 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2027 L/kg (MCI method)
Log Koc: 3.307 (MCI method)
Koc : 1.474E+004 L/kg (Kow method)
Log Koc: 4.168 (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 = 3.302 (BCF = 2006 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.4485 days (HL = 2.809 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.021 (BCF = 1050)
Log BAF Arnot-Gobas method (upper trophic) = 3.073 (BAF = 1182)
log Kow used: 5.51 (estimated)
Volatilization from Water:
Henry LC: 0.000428 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.562 hours
Half-Life from Model Lake : 163.9 hours (6.829 days)
Removal In Wastewater Treatment:
Total removal: 88.69 percent
Total biodegradation: 0.73 percent
Total sludge adsorption: 86.84 percent
Total to Air: 1.11 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.122 1.48 1000
Water 11.3 900 1000
Soil 87.3 1.8e+003 1000
Sediment 1.27 8.1e+003 0
Persistence Time: 894 hr