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2-Pentylcyclohexanone
CCCCCC1CCCCC1=O
InChI=1S/C11H20O/c1-2-3-4-7-10-8-5-6-9-11(10)12/h10H,2-9H2,1H3
UXJMXERXJQAWSP-UHFFFAOYSA-N
CSID:109262, http://www.chemspider.com/Chemical-Structure.109262.html (accessed 09:44, Apr 26, 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) = 3.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 247.91 (Adapted Stein & Brown method) Melting Pt (deg C): 23.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0491 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 63.27 log Kow used: 3.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 162.45 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.11E-004 atm-m3/mole Group Method: 1.12E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.718E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.51 (KowWin est) Log Kaw used: -2.064 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.574 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7827 Biowin2 (Non-Linear Model) : 0.8818 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1032 (weeks ) Biowin4 (Primary Survey Model) : 3.8518 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6187 Biowin6 (MITI Non-Linear Model): 0.7417 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2898 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): 6.37 Pa (0.0478 mm Hg) Log Koa (Koawin est ): 5.574 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.71E-007 Octanol/air (Koa) model: 9.2E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.7E-005 Mackay model : 3.77E-005 Octanol/air (Koa) model: 7.36E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 22.0593 E-12 cm3/molecule-sec Half-Life = 0.485 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.818 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.73E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 303.7 Log Koc: 2.482 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 = 2.001 (BCF = 100.2) log Kow used: 3.51 (estimated) Volatilization from Water: Henry LC: 0.000112 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 8.105 hours Half-Life from Model Lake : 197.2 hours (8.216 days) Removal In Wastewater Treatment: Total removal: 17.66 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.75 percent Total to Air: 4.73 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.33 11.6 1000 Water 20.7 360 1000 Soil 77 720 1000 Sediment 0.937 3.24e+003 0 Persistence Time: 439 hr
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