Try beta.chemspider
- Charge
(Cyclohexylcarbonyl)oxonium
C1CCC(CC1)C(=O)[OH2+]
InChI=1S/C7H12O2/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2,(H,8,9)/p+1
NZNMSOFKMUBTKW-UHFFFAOYSA-O
CSID:3506899, http://www.chemspider.com/Chemical-Structure.3506899.html (accessed 15:07, May 4, 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) = 0.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 84.88 (Adapted Stein & Brown method) Melting Pt (deg C): -78.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 79.5 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2.398e+004 log Kow used: 0.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17155 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.635E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6860 Biowin2 (Non-Linear Model) : 0.7639 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9137 (weeks ) Biowin4 (Primary Survey Model) : 3.6614 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4389 Biowin6 (MITI Non-Linear Model): 0.4625 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2755 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): 1.02E+004 Pa (76.8 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.93E-010 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.06E-008 Mackay model : 2.34E-008 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 9.2665 E-12 cm3/molecule-sec Half-Life = 1.154 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 13.851 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.7E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 51.56 Log Koc: 1.712 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.69 (estimated) Volatilization from Water: Henry LC: 0.000564 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 2.341 hours Half-Life from Model Lake : 120.8 hours (5.035 days) Removal In Wastewater Treatment: Total removal: 21.28 percent Total biodegradation: 0.08 percent Total sludge adsorption: 1.47 percent Total to Air: 19.73 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 15 27.7 1000 Water 56.1 360 1000 Soil 28.8 720 1000 Sediment 0.107 3.24e+003 0 Persistence Time: 139 hr
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