Try beta.chemspider
Bicyclo[2.2.1]heptan-2-one
C1CC2CC1CC2=O
InChI=1S/C7H10O/c8-7-4-5-1-2-6(7)3-5/h5-6H,1-4H2
KPMKEVXVVHNIEY-UHFFFAOYSA-N
CSID:9919, http://www.chemspider.com/Chemical-Structure.9919.html (accessed 19:01, Apr 24, 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) = 1.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 169.99 (Adapted Stein & Brown method) Melting Pt (deg C): -9.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.09 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 3692 log Kow used: 1.72 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 1930 mg/L (20 deg C) Exper. Ref: SEIDALL, A (1941) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9279.3 mg/L Wat Sol (Exper. database match) = 1930.00 Exper. Ref: SEIDALL, A (1941) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.99E-005 atm-m3/mole Group Method: 3.88E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 8.205E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.72 (KowWin est) Log Kaw used: -2.913 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.633 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7019 Biowin2 (Non-Linear Model) : 0.7294 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9333 (weeks ) Biowin4 (Primary Survey Model) : 3.6666 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6060 Biowin6 (MITI Non-Linear Model): 0.7040 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0430 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 255 Pa (1.91 mm Hg) Log Koa (Koawin est ): 4.633 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.18E-008 Octanol/air (Koa) model: 1.05E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.25E-007 Mackay model : 9.42E-007 Octanol/air (Koa) model: 8.44E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 11.7486 E-12 cm3/molecule-sec Half-Life = 0.910 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.925 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 6.84E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 26.81 Log Koc: 1.428 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 = 0.624 (BCF = 4.21) log Kow used: 1.72 (estimated) Volatilization from Water: Henry LC: 3.88E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 159.4 hours (6.644 days) Half-Life from Model Lake : 1827 hours (76.14 days) Removal In Wastewater Treatment: Total removal: 2.27 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.96 percent Total to Air: 0.22 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.09 21.8 1000 Water 35 360 1000 Soil 62.8 720 1000 Sediment 0.0956 3.24e+003 0 Persistence Time: 400 hr
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