5-Methyl-3-heptanone
CCC(C)CC(=O)CC
InChI=1S/C8H16O/c1-4-7(3)6-8(9)5-2/h7H,4-6H2,1-3H3
PSBKJPTZCVYXSD-UHFFFAOYSA-N
CSID:7534, http://www.chemspider.com/Chemical-Structure.7534.html (accessed 21:06, Apr 19, 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) = 2.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 150.47 (Adapted Stein & Brown method) Melting Pt (deg C): -42.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.44 (Mean VP of Antoine & Grain methods) MP (exp database): < 25 deg C BP (exp database): 159 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1371 log Kow used: 2.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2043.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.04E-004 atm-m3/mole Group Method: 2.68E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.233E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.15 (KowWin est) Log Kaw used: -2.079 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.229 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6933 Biowin2 (Non-Linear Model) : 0.6759 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8933 (weeks ) Biowin4 (Primary Survey Model) : 3.6405 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5472 Biowin6 (MITI Non-Linear Model): 0.7119 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1176 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): 420 Pa (3.15 mm Hg) Log Koa (Koawin est ): 4.229 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.14E-009 Octanol/air (Koa) model: 4.16E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.58E-007 Mackay model : 5.71E-007 Octanol/air (Koa) model: 3.33E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 12.8821 E-12 cm3/molecule-sec Half-Life = 0.830 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.964 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 4.15E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 40.74 Log Koc: 1.610 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 = 0.953 (BCF = 8.978) log Kow used: 2.15 (estimated) Volatilization from Water: Henry LC: 0.000268 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3.629 hours Half-Life from Model Lake : 134.5 hours (5.606 days) Removal In Wastewater Treatment: Total removal: 13.31 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.12 percent Total to Air: 11.11 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 4.44 19.9 1000 Water 30.1 360 1000 Soil 65.4 720 1000 Sediment 0.127 3.24e+003 0 Persistence Time: 286 hr
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