6,6-Dimethylbicyclo[3.1.1]heptan-2-one
CC1(C2CCC(=O)C1C2)C
InChI=1S/C9H14O/c1-9(2)6-3-4-8(10)7(9)5-6/h6-7H,3-5H2,1-2H3
XZFDKWMYCUEKSS-UHFFFAOYSA-N
CSID:30341, http://www.chemspider.com/Chemical-Structure.30341.html (accessed 09:29, Apr 19, 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) = 2.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 194.47 (Adapted Stein & Brown method) Melting Pt (deg C): 19.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.673 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 522 log Kow used: 2.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1503.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.27E-005 atm-m3/mole Group Method: 9.30E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.345E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.59 (KowWin est) Log Kaw used: -2.667 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.257 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5046 Biowin2 (Non-Linear Model) : 0.2441 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6591 (weeks-months) Biowin4 (Primary Survey Model) : 3.4727 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5712 Biowin6 (MITI Non-Linear Model): 0.5641 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3303 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): 82.1 Pa (0.616 mm Hg) Log Koa (Koawin est ): 5.257 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.65E-008 Octanol/air (Koa) model: 4.44E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.32E-006 Mackay model : 2.92E-006 Octanol/air (Koa) model: 3.55E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 8.5583 E-12 cm3/molecule-sec Half-Life = 1.250 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 14.997 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.12E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 68.06 Log Koc: 1.833 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 = 1.295 (BCF = 19.73) log Kow used: 2.59 (estimated) Volatilization from Water: Henry LC: 9.3E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 75.21 hours (3.134 days) Half-Life from Model Lake : 919.1 hours (38.29 days) Removal In Wastewater Treatment: Total removal: 3.88 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.26 percent Total to Air: 0.51 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.789 17.7 1000 Water 21.9 900 1000 Soil 77.1 1.8e+003 1000 Sediment 0.212 8.1e+003 0 Persistence Time: 932 hr
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