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CAS Num: 042370-06-9
SMILES : O=C(C(C(C=CC12)C1)C2(C)C)C
CHEM : Ethanone, 1-(3,3-dimethylbicyclo 2.2.1 hept-5-en-2-yl)-
MOL FOR: C11 H16 O1
MOL WT : 164.25
------------------------------ 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) = 2.58
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 213.67 (Adapted Stein & Brown method)
Melting Pt (deg C): 25.07 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.249 (Modified Grain method)
VP (Pa, 25 deg C) : 33.2 (Modified Grain method)
Subcooled liquid VP: 0.249 mm Hg (25 deg C, Mod-Grain method)
: 33.2 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 409.4
log Kow used: 2.58 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 216.08 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.17E-005 atm-m3/mole (8.28E+000 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: 1.314E-004 atm-m3/mole (1.332E+001 Pa-m3/mole)
VP: 0.249 mm Hg (source: MPBPVP)
WS: 409 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.58 (KowWin est)
Log Kaw used: -2.476 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.056
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4923
Biowin2 (Non-Linear Model) : 0.1824
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6016 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4351 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4795
Biowin6 (MITI Non-Linear Model): 0.2650
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2775
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): 33.2 Pa (0.249 mm Hg)
Log Koa (Koawin est ): 5.056
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.04E-008
Octanol/air (Koa) model: 2.79E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.26E-006
Mackay model : 7.23E-006
Octanol/air (Koa) model: 2.23E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 63.8382 E-12 cm3/molecule-sec
Half-Life = 0.168 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.011 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec
Half-Life = 0.057 Days (at 7E11 mol/cm3)
Half-Life = 1.375 Hrs
Fraction sorbed to airborne particulates (phi):
5.25E-006 (Junge-Pankow, Mackay avg)
2.23E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 226.2 L/kg (MCI method)
Log Koc: 2.354 (MCI method)
Koc : 353 L/kg (Kow method)
Log Koc: 2.548 (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 = 1.369 (BCF = 23.41 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0710 days (HL = 1.178 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.577 (BCF = 37.78)
Log BAF Arnot-Gobas method (upper trophic) = 1.577 (BAF = 37.78)
log Kow used: 2.58 (estimated)
Volatilization from Water:
Henry LC: 8.17E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 10.49 hours
Half-Life from Model Lake : 221.9 hours (9.247 days)
Removal In Wastewater Treatment:
Total removal: 7.27 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 3.15 percent
Total to Air: 4.02 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0833 1.02 1000
Water 18.3 900 1000
Soil 81.4 1.8e+003 1000
Sediment 0.24 8.1e+003 0
Persistence Time: 827 hr