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2,2-Dimethylcycloheptanone
CC1(C)CCCCCC1=O
InChI=1S/C9H16O/c1-9(2)7-5-3-4-6-8(9)10/h3-7H2,1-2H3
UJALODPLYNRSNS-UHFFFAOYSA-N
CSID:10304315, http://www.chemspider.com/Chemical-Structure.10304315.html (accessed 17:47, Aug 8, 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) = 2.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 202.35 (Adapted Stein & Brown method) Melting Pt (deg C): 9.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.463 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 626.8 log Kow used: 2.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3790.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.20E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.363E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.49 (KowWin est) Log Kaw used: -2.309 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.799 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5037 Biowin2 (Non-Linear Model) : 0.2389 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6547 (weeks-months) Biowin4 (Primary Survey Model) : 3.4698 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5798 Biowin6 (MITI Non-Linear Model): 0.7174 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6492 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): 56.8 Pa (0.426 mm Hg) Log Koa (Koawin est ): 4.799 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.28E-008 Octanol/air (Koa) model: 1.55E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.91E-006 Mackay model : 4.23E-006 Octanol/air (Koa) model: 1.24E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 13.7093 E-12 cm3/molecule-sec Half-Life = 0.780 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.362 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 3.07E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 68.63 Log Koc: 1.837 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 = 1.216 (BCF = 16.44) log Kow used: 2.49 (estimated) Volatilization from Water: Henry LC: 0.00012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.986 hours Half-Life from Model Lake : 175.5 hours (7.313 days) Removal In Wastewater Treatment: Total removal: 8.60 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.85 percent Total to Air: 5.65 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.64 18.7 1000 Water 20.9 900 1000 Soil 77.3 1.8e+003 1000 Sediment 0.168 8.1e+003 0 Persistence Time: 695 hr
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