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CAS Num: 032388-55-9
SMILES : O=C(C(=C(C(CC1(C2CC3)C3C)C2(C)C)C)C1)C
CHEM : Ethanone, 1-(2,3,4,7,8,8a-hexahydro-3,6,8,8-tetramethyl-1H-3a,7-metha
noazulen-5-yl)-, 3R-(3.alpha.,3a.beta.,7.beta.,8
MOL FOR: C17 H26 O1
MOL WT : 246.40
------------------------------ 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) = 5.02
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 306.93 (Adapted Stein & Brown method)
Melting Pt (deg C): 91.67 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000573 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0764 (Modified Grain method)
Subcooled liquid VP: 0.00252 mm Hg (25 deg C, Mod-Grain method)
: 0.336 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.278
log Kow used: 5.02 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.22492 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 : 1.47E-004 atm-m3/mole (1.48E+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: 1.454E-004 atm-m3/mole (1.473E+001 Pa-m3/mole)
VP: 0.000573 mm Hg (source: MPBPVP)
WS: 1.28 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.02 (KowWin est)
Log Kaw used: -2.221 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.241
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2692
Biowin2 (Non-Linear Model) : 0.0123
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2079 (months )
Biowin4 (Primary Survey Model) : 3.1631 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3504
Biowin6 (MITI Non-Linear Model): 0.0910
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.9838
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): 0.336 Pa (0.00252 mm Hg)
Log Koa (Koawin est ): 7.241
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.93E-006
Octanol/air (Koa) model: 4.28E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000322
Mackay model : 0.000714
Octanol/air (Koa) model: 0.000342
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 108.8372 E-12 cm3/molecule-sec
Half-Life = 0.098 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.179 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 129.760315 E-17 cm3/molecule-sec
Half-Life = 0.009 Days (at 7E11 mol/cm3)
Half-Life = 12.718 Min
Fraction sorbed to airborne particulates (phi):
0.000518 (Junge-Pankow, Mackay avg)
0.000342 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 6306 L/kg (MCI method)
Log Koc: 3.800 (MCI method)
Koc : 7896 L/kg (Kow method)
Log Koc: 3.897 (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 = 2.979 (BCF = 953.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.8931 days (HL = 7.818 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.368 (BCF = 2334)
Log BAF Arnot-Gobas method (upper trophic) = 3.470 (BAF = 2950)
log Kow used: 5.02 (estimated)
Volatilization from Water:
Henry LC: 0.000147 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.854 hours
Half-Life from Model Lake : 217.3 hours (9.054 days)
Removal In Wastewater Treatment:
Total removal: 78.81 percent
Total biodegradation: 0.67 percent
Total sludge adsorption: 76.94 percent
Total to Air: 1.20 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0084 0.194 1000
Water 8.85 1.44e+003 1000
Soil 87 2.88e+003 1000
Sediment 4.16 1.3e+004 0
Persistence Time: 1.55e+003 hr