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CAS Num: 000079-89-0
SMILES : O=C(C(=CC(=C(CCC1)C)C1(C)C)C)C
CHEM : 3-Buten-2-one, 3-methyl-4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-
MOL FOR: C14 H22 O1
MOL WT : 206.33
------------------------------ 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) = 4.97
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 274.91 (Adapted Stein & Brown method)
Melting Pt (deg C): 54.60 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00672 (Modified Grain method)
VP (Pa, 25 deg C) : 0.896 (Modified Grain method)
Subcooled liquid VP: 0.0126 mm Hg (25 deg C, Mod-Grain method)
: 1.68 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2.309
log Kow used: 4.97 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 10.952 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 : 2.73E-004 atm-m3/mole (2.76E+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: 7.901E-004 atm-m3/mole (8.006E+001 Pa-m3/mole)
VP: 0.00672 mm Hg (source: MPBPVP)
WS: 2.31 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.97 (KowWin est)
Log Kaw used: -1.952 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.922
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4722
Biowin2 (Non-Linear Model) : 0.1094
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5086 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3744 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3511
Biowin6 (MITI Non-Linear Model): 0.2037
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.7215
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): 1.68 Pa (0.0126 mm Hg)
Log Koa (Koawin est ): 6.922
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.79E-006
Octanol/air (Koa) model: 2.05E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.45E-005
Mackay model : 0.000143
Octanol/air (Koa) model: 0.000164
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 261.1835 E-12 cm3/molecule-sec
Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 29.485 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 600.604858 E-17 cm3/molecule-sec
Half-Life = 0.002 Days (at 7E11 mol/cm3)
Half-Life = 2.748 Min
Fraction sorbed to airborne particulates (phi):
0.000104 (Junge-Pankow, Mackay avg)
0.000164 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1092 L/kg (MCI method)
Log Koc: 3.038 (MCI method)
Koc : 7409 L/kg (Kow method)
Log Koc: 3.870 (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 = 2.947 (BCF = 884.6 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.5962 days (HL = 3.946 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.132 (BCF = 1356)
Log BAF Arnot-Gobas method (upper trophic) = 3.161 (BAF = 1450)
log Kow used: 4.97 (estimated)
Volatilization from Water:
Henry LC: 0.000273 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.546 hours
Half-Life from Model Lake : 170 hours (7.085 days)
Removal In Wastewater Treatment:
Total removal: 77.70 percent
Total biodegradation: 0.65 percent
Total sludge adsorption: 74.79 percent
Total to Air: 2.26 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.00368 0.0438 1000
Water 12.6 900 1000
Soil 86.7 1.8e+003 1000
Sediment 0.76 8.1e+003 0
Persistence Time: 877 hr