2,4-Dimethyl-3-pentanone
CC(C)C(=O)C(C)C
InChI=1S/C7H14O/c1-5(2)7(8)6(3)4/h5-6H,1-4H3
HXVNBWAKAOHACI-UHFFFAOYSA-N
CSID:10797, http://www.chemspider.com/Chemical-Structure.10797.html (accessed 12:51, 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) = 1.58 Log Kow (Exper. database match) = 1.86 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 113.98 (Adapted Stein & Brown method) Melting Pt (deg C): -65.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 14.9 (Mean VP of Antoine & Grain methods) MP (exp database): -69 deg C BP (exp database): 125.4 deg C VP (exp database): 1.34E+01 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2716 log Kow used: 1.86 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 5700 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10505 mg/L Wat Sol (Exper. database match) = 5700.00 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 : 1.54E-004 atm-m3/mole Group Method: 3.79E-004 atm-m3/mole Exper Database: 3.53E-04 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 8.243E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.86 (exp database) Log Kaw used: -1.841 (exp database) Log Koa (KOAWIN v1.10 estimate): 3.701 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7000 Biowin2 (Non-Linear Model) : 0.7179 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9243 (weeks ) Biowin4 (Primary Survey Model) : 3.6608 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3905 Biowin6 (MITI Non-Linear Model): 0.4852 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2058 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): 1.79E+003 Pa (13.4 mm Hg) Log Koa (Koawin est ): 3.701 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.68E-009 Octanol/air (Koa) model: 1.23E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 6.06E-008 Mackay model : 1.34E-007 Octanol/air (Koa) model: 9.86E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 5.0316 E-12 cm3/molecule-sec Half-Life = 2.126 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.509 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 9.75E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 18.42 Log Koc: 1.265 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 = 0.732 (BCF = 5.398) log Kow used: 1.86 (expkow database) Volatilization from Water: Henry LC: 0.000353 atm-m3/mole (Henry experimental database) Half-Life from Model River: 2.863 hours Half-Life from Model Lake : 120.8 hours (5.035 days) Removal In Wastewater Treatment: Total removal: 15.74 percent Total biodegradation: 0.08 percent Total sludge adsorption: 1.81 percent Total to Air: 13.84 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 11 47.7 1000 Water 35.7 360 1000 Soil 53.2 720 1000 Sediment 0.11 3.24e+003 0 Persistence Time: 235 hr
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