1-Isopropyl-4-methylbicyclo[3.1.0]hex-3-en-2-one
CC1=CC(=O)C2(C1C2)C(C)C
InChI=1S/C10H14O/c1-6(2)10-5-8(10)7(3)4-9(10)11/h4,6,8H,5H2,1-3H3
LTTVJAQLCIHAFV-UHFFFAOYSA-N
CSID:82348, http://www.chemspider.com/Chemical-Structure.82348.html (accessed 12:26, Apr 20, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite™
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 207.20 (Adapted Stein & Brown method) Melting Pt (deg C): 23.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.197 (Mean VP of Antoine & Grain methods) BP (exp database): 220 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 279 log Kow used: 2.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 75.518 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.87E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.396E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.85 (KowWin est) Log Kaw used: -2.801 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.651 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) : 0.4395 Biowin6 (MITI Non-Linear Model): 0.3812 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4487 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): 24.5 Pa (0.184 mm Hg) Log Koa (Koawin est ): 5.651 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.22E-007 Octanol/air (Koa) model: 1.1E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.42E-006 Mackay model : 9.78E-006 Octanol/air (Koa) model: 8.79E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 86.4553 E-12 cm3/molecule-sec Half-Life = 0.124 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.485 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 7.1E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 120.4 Log Koc: 2.081 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.494 (BCF = 31.2) log Kow used: 2.85 (estimated) Volatilization from Water: Henry LC: 3.87E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 19.79 hours Half-Life from Model Lake : 318.7 hours (13.28 days) Removal In Wastewater Treatment: Total removal: 6.54 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.43 percent Total to Air: 2.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.104 1.65 1000 Water 18.5 900 1000 Soil 81.1 1.8e+003 1000 Sediment 0.304 8.1e+003 0 Persistence Time: 918 hr
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