2-Tetradecanone
CCCCCCCCCCCCC(=O)C
InChI=1S/C14H28O/c1-3-4-5-6-7-8-9-10-11-12-13-14(2)15/h3-13H2,1-2H3
POQLVOYRGNFGRM-UHFFFAOYSA-N
CSID:67900, http://www.chemspider.com/Chemical-Structure.67900.html (accessed 22:20, 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) = 5.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 276.33 (Adapted Stein & Brown method) Melting Pt (deg C): 36.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00987 (Modified Grain method) MP (exp database): 33.5 deg C Subcooled liquid VP: 0.0118 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): 1.46 log Kow used: 5.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.2113 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.12E-003 atm-m3/mole Group Method: 1.77E-003 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.889E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.17 (KowWin est) Log Kaw used: -1.339 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.509 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7617 Biowin2 (Non-Linear Model) : 0.7996 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0057 (weeks ) Biowin4 (Primary Survey Model) : 3.7882 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7425 Biowin6 (MITI Non-Linear Model): 0.8799 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2532 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): 1.57 Pa (0.0118 mm Hg) Log Koa (Koawin est ): 6.509 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.91E-006 Octanol/air (Koa) model: 7.93E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 6.89E-005 Mackay model : 0.000153 Octanol/air (Koa) model: 6.34E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 18.0645 E-12 cm3/molecule-sec Half-Life = 0.592 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.105 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000111 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1743 Log Koc: 3.241 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 = 2.279 (BCF = 190) log Kow used: 5.17 (estimated) Volatilization from Water: Henry LC: 0.00177 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.969 hours Half-Life from Model Lake : 143.7 hours (5.987 days) Removal In Wastewater Treatment: Total removal: 85.04 percent Total biodegradation: 0.63 percent Total sludge adsorption: 77.07 percent Total to Air: 7.35 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.51 14.2 1000 Water 12.1 360 1000 Soil 66.5 720 1000 Sediment 19.9 3.24e+003 0 Persistence Time: 518 hr
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