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CAS Number: 473-06-3
SMILES : CC1=CCC2C(=O)C1C2(C)C
CHEM : 4,7,7-trimethylbicyclo[3.1.1]hept-3-en-6-one
MOL FOR: C10 H14 O1
MOL WT : 150.22
------------------------------ 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) = 2.92
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 215.05 (Adapted Stein & Brown method)
Melting Pt (deg C): 28.88 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.216 (Modified Grain method)
VP (Pa, 25 deg C) : 28.7 (Modified Grain method)
Subcooled liquid VP: 0.233 mm Hg (25 deg C, Mod-Grain method)
: 31.1 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 241.3
log Kow used: 2.92 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 667.38 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 : 7.27E-005 atm-m3/mole (7.36E+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: 1.769E-004 atm-m3/mole (1.793E+001 Pa-m3/mole)
VP: 0.216 mm Hg (source: MPBPVP)
WS: 241 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.92 (KowWin est)
Log Kaw used: -2.527 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.447
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4989
Biowin2 (Non-Linear Model) : 0.2141
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6326 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4553 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5026
Biowin6 (MITI Non-Linear Model): 0.3742
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2434
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): 31.1 Pa (0.233 mm Hg)
Log Koa (Koawin est ): 5.447
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.66E-008
Octanol/air (Koa) model: 6.87E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.49E-006
Mackay model : 7.73E-006
Octanol/air (Koa) model: 5.5E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 92.1306 E-12 cm3/molecule-sec
Half-Life = 0.116 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.393 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.378 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
5.61E-006 (Junge-Pankow, Mackay avg)
5.5E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 126.6 L/kg (MCI method)
Log Koc: 2.103 (MCI method)
Koc : 544.3 L/kg (Kow method)
Log Koc: 2.736 (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 = 1.596 (BCF = 39.43 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1010 days (HL = 1.262 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.883 (BCF = 76.3)
Log BAF Arnot-Gobas method (upper trophic) = 1.883 (BAF = 76.31)
log Kow used: 2.92 (estimated)
Volatilization from Water:
Henry LC: 7.27E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 11.12 hours
Half-Life from Model Lake : 224.1 hours (9.337 days)
Removal In Wastewater Treatment:
Total removal: 8.51 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 4.84 percent
Total to Air: 3.55 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0481 0.52 1000
Water 21.4 900 1000
Soil 78.4 1.8e+003 1000
Sediment 0.172 8.1e+003 0
Persistence Time: 754 hr