3-Hexanone
CCCC(=O)CC
InChI=1S/C6H12O/c1-3-5-6(7)4-2/h3-5H2,1-2H3
PFCHFHIRKBAQGU-UHFFFAOYSA-N
CSID:11025, http://www.chemspider.com/Chemical-Structure.11025.html (accessed 01:28, Dec 9, 2023)
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) = 1.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 118.79 (Adapted Stein & Brown method) Melting Pt (deg C): -55.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 16.2 (Mean VP of Antoine & Grain methods) MP (exp database): -55.5 deg C BP (exp database): 123.5 deg C VP (exp database): 1.39E+01 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.023e+004 log Kow used: 1.24 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 1.47e+004 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11298 mg/L Wat Sol (Exper. database match) = 14700.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.16E-004 atm-m3/mole Group Method: 1.12E-004 atm-m3/mole Exper Database: 1.25E-04 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.087E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.24 (KowWin est) Log Kaw used: -2.292 (exp database) Log Koa (KOAWIN v1.10 estimate): 3.532 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7067 Biowin2 (Non-Linear Model) : 0.7565 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9553 (weeks ) Biowin4 (Primary Survey Model) : 3.6810 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6810 Biowin6 (MITI Non-Linear Model): 0.8575 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3630 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): 1.85E+003 Pa (13.9 mm Hg) Log Koa (Koawin est ): 3.532 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.62E-009 Octanol/air (Koa) model: 8.36E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.85E-008 Mackay model : 1.29E-007 Octanol/air (Koa) model: 6.68E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 5.9024 E-12 cm3/molecule-sec Half-Life = 1.812 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.746 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 9.4E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 13.64 Log Koc: 1.135 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 = 0.253 (BCF = 1.793) log Kow used: 1.24 (estimated) Volatilization from Water: Henry LC: 0.000125 atm-m3/mole (Henry experimental database) Half-Life from Model River: 5.709 hours Half-Life from Model Lake : 146.2 hours (6.091 days) Removal In Wastewater Treatment: Total removal: 7.75 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.73 percent Total to Air: 5.93 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 7.82 37.2 1000 Water 42.6 360 1000 Soil 49.4 720 1000 Sediment 0.0909 3.24e+003 0 Persistence Time: 252 hr
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