Cycloheptanone
C1CCCC(=O)CC1
InChI=1S/C7H12O/c8-7-5-3-1-2-4-6-7/h1-6H2
CGZZMOTZOONQIA-UHFFFAOYSA-N
CSID:9971, http://www.chemspider.com/Chemical-Structure.9971.html (accessed 10:50, Apr 16, 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) = 1.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 178.30 (Adapted Stein & Brown method) Melting Pt (deg C): -18.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.42 (Mean VP of Antoine & Grain methods) MP (exp database): < 25 deg C BP (exp database): 178.5 deg C VP (exp database): 1.25E+00 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 4450 log Kow used: 1.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 23483 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.79E-005 atm-m3/mole Group Method: 1.81E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.710E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.62 (KowWin est) Log Kaw used: -2.557 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.177 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7010 Biowin2 (Non-Linear Model) : 0.7237 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9288 (weeks ) Biowin4 (Primary Survey Model) : 3.6637 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6145 Biowin6 (MITI Non-Linear Model): 0.8235 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2759 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): 167 Pa (1.25 mm Hg) Log Koa (Koawin est ): 4.177 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.8E-008 Octanol/air (Koa) model: 3.69E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 6.5E-007 Mackay model : 1.44E-006 Octanol/air (Koa) model: 2.95E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 13.5101 E-12 cm3/molecule-sec Half-Life = 0.792 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.500 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.05E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 27.94 Log Koc: 1.446 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 = 0.545 (BCF = 3.508) log Kow used: 1.62 (estimated) Volatilization from Water: Henry LC: 1.81E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 35.34 hours (1.472 days) Half-Life from Model Lake : 474.3 hours (19.76 days) Removal In Wastewater Treatment: Total removal: 2.99 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.90 percent Total to Air: 0.99 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.28 19 1000 Water 36.5 360 1000 Soil 61.1 720 1000 Sediment 0.0931 3.24e+003 0 Persistence Time: 368 hr
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