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CAS Number: 471-05-6
SMILES : CC1=CCC(C=CC(=O)C(=CCC1)C)(C)C
CHEM : (2E,6E,10E)-2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-one
MOL FOR: C15 H22 O1
MOL WT : 218.34
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 5.19
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 313.22 (Adapted Stein & Brown method)
Melting Pt (deg C): 82.05 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000522 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0696 (Modified Grain method)
Subcooled liquid VP: 0.00183 mm Hg (25 deg C, Mod-Grain method)
: 0.244 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.296
log Kow used: 5.19 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.5305 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 : 1.76E-004 atm-m3/mole (1.79E+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: 1.157E-004 atm-m3/mole (1.172E+001 Pa-m3/mole)
VP: 0.000522 mm Hg (source: MPBPVP)
WS: 1.3 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.19 (KowWin est)
Log Kaw used: -2.143 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.333
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4665
Biowin2 (Non-Linear Model) : 0.0938
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4821 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3571 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3335
Biowin6 (MITI Non-Linear Model): 0.1619
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.8625
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): 0.244 Pa (0.00183 mm Hg)
Log Koa (Koawin est ): 7.333
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.23E-005
Octanol/air (Koa) model: 5.28E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000444
Mackay model : 0.000983
Octanol/air (Koa) model: 0.000423
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 132.6480 E-12 cm3/molecule-sec
Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.968 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 50.568748 E-17 cm3/molecule-sec
Half-Life = 0.023 Days (at 7E11 mol/cm3)
Half-Life = 32.634 Min
Fraction sorbed to airborne particulates (phi):
0.000713 (Junge-Pankow, Mackay avg)
0.000423 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2144 L/kg (MCI method)
Log Koc: 3.331 (MCI method)
Koc : 9805 L/kg (Kow method)
Log Koc: 3.991 (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 = 3.092 (BCF = 1235 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.6844 days (HL = 4.835 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.227 (BCF = 1685)
Log BAF Arnot-Gobas method (upper trophic) = 3.294 (BAF = 1966)
log Kow used: 5.19 (estimated)
Volatilization from Water:
Henry LC: 0.000176 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.423 hours
Half-Life from Model Lake : 194 hours (8.082 days)
Removal In Wastewater Treatment:
Total removal: 83.22 percent
Total biodegradation: 0.70 percent
Total sludge adsorption: 81.52 percent
Total to Air: 1.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0298 0.425 1000
Water 12.5 900 1000
Soil 86 1.8e+003 1000
Sediment 1.51 8.1e+003 0
Persistence Time: 958 hr