2-Hexadecanone
CCCCCCCCCCCCCCC(=O)C
InChI=1S/C16H32O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(2)17/h3-15H2,1-2H3
XCXKZBWAKKPFCJ-UHFFFAOYSA-N
CSID:27203, http://www.chemspider.com/Chemical-Structure.27203.html (accessed 17:01, Apr 20, 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) = 6.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 306.68 (Adapted Stein & Brown method) Melting Pt (deg C): 56.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00132 (Modified Grain method) Subcooled liquid VP: 0.00255 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.1497 log Kow used: 6.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.11563 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.97E-003 atm-m3/mole Group Method: 3.54E-003 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.790E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.15 (KowWin est) Log Kaw used: -1.094 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.244 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7483 Biowin2 (Non-Linear Model) : 0.7281 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9437 (weeks ) Biowin4 (Primary Survey Model) : 3.7477 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7578 Biowin6 (MITI Non-Linear Model): 0.8850 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3052 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): 0.34 Pa (0.00255 mm Hg) Log Koa (Koawin est ): 7.244 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.82E-006 Octanol/air (Koa) model: 4.31E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000319 Mackay model : 0.000705 Octanol/air (Koa) model: 0.000344 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 20.8906 E-12 cm3/molecule-sec Half-Life = 0.512 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.144 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000512 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5930 Log Koc: 3.773 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 = 2.535 (BCF = 342.7) log Kow used: 6.15 (estimated) Volatilization from Water: Henry LC: 0.00354 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.839 hours Half-Life from Model Lake : 150.1 hours (6.253 days) Removal In Wastewater Treatment: Total removal: 93.02 percent Total biodegradation: 0.74 percent Total sludge adsorption: 90.45 percent Total to Air: 1.83 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.681 12.3 1000 Water 6.11 360 1000 Soil 39.3 720 1000 Sediment 53.9 3.24e+003 0 Persistence Time: 881 hr
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