2-Methylpentanal
CCCC(C)C=O
InChI=1S/C6H12O/c1-3-4-6(2)5-7/h5-6H,3-4H2,1-2H3
FTZILAQGHINQQR-UHFFFAOYSA-N
CSID:28985, http://www.chemspider.com/Chemical-Structure.28985.html (accessed 20:03, 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) = 1.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 118.30 (Adapted Stein & Brown method) Melting Pt (deg C): -66.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 17.9 (Mean VP of Antoine & Grain methods) BP (exp database): 117 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 3930 log Kow used: 1.73 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 4200 mg/L (25 deg C) Exper. Ref: LEWIS,RJ ET AL. (1993) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12915 mg/L Wat Sol (Exper. database match) = 4200.00 Exper. Ref: LEWIS,RJ ET AL. (1993) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.11E-004 atm-m3/mole Group Method: 3.70E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.003E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.73 (KowWin est) Log Kaw used: -2.064 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.794 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9845 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0001 (weeks ) Biowin4 (Primary Survey Model) : 3.8999 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8745 Biowin6 (MITI Non-Linear Model): 0.9599 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6856 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): 2.23E+003 Pa (16.7 mm Hg) Log Koa (Koawin est ): 3.794 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.35E-009 Octanol/air (Koa) model: 1.53E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.87E-008 Mackay model : 1.08E-007 Octanol/air (Koa) model: 1.22E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 28.8765 E-12 cm3/molecule-sec Half-Life = 0.370 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.445 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 7.82E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 15.22 Log Koc: 1.182 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 = 0.628 (BCF = 4.249) log Kow used: 1.73 (estimated) Volatilization from Water: Henry LC: 0.00037 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.605 hours Half-Life from Model Lake : 112.3 hours (4.681 days) Removal In Wastewater Treatment: Total removal: 16.18 percent Total biodegradation: 0.08 percent Total sludge adsorption: 1.74 percent Total to Air: 14.36 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 3.79 8.89 1000 Water 42.1 360 1000 Soil 54 720 1000 Sediment 0.116 3.24e+003 0 Persistence Time: 197 hr
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