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2,8-Dimethyl-5-nonanone
CC(C)CCC(=O)CCC(C)C
InChI=1S/C11H22O/c1-9(2)5-7-11(12)8-6-10(3)4/h9-10H,5-8H2,1-4H3
JQCWLRHNAHIIGW-UHFFFAOYSA-N
CSID:56206, http://www.chemspider.com/Chemical-Structure.56206.html (accessed 07:55, Apr 24, 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) = 3.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 200.72 (Adapted Stein & Brown method) Melting Pt (deg C): -17.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.5 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 57.34 log Kow used: 3.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 111.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.78E-004 atm-m3/mole Group Method: 9.09E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.954E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.55 (KowWin est) Log Kaw used: -1.709 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.259 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6733 Biowin2 (Non-Linear Model) : 0.5343 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8004 (weeks ) Biowin4 (Primary Survey Model) : 3.5798 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4212 Biowin6 (MITI Non-Linear Model): 0.5097 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1018 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): 61.3 Pa (0.46 mm Hg) Log Koa (Koawin est ): 5.259 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.89E-008 Octanol/air (Koa) model: 4.46E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.77E-006 Mackay model : 3.91E-006 Octanol/air (Koa) model: 3.57E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 16.1255 E-12 cm3/molecule-sec Half-Life = 0.663 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.960 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.84E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 204.5 Log Koc: 2.311 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 = 2.031 (BCF = 107.4) log Kow used: 3.55 (estimated) Volatilization from Water: Henry LC: 0.000909 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.172 hours Half-Life from Model Lake : 133.1 hours (5.547 days) Removal In Wastewater Treatment: Total removal: 36.59 percent Total biodegradation: 0.15 percent Total sludge adsorption: 12.30 percent Total to Air: 24.13 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.39 15.9 1000 Water 17.5 360 1000 Soil 79.2 720 1000 Sediment 0.862 3.24e+003 0 Persistence Time: 391 hr
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