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- Double-bond stereo
(13E)-13-(Hydroxyimino)oxacyclohexadecan-2-one
C1CCCCCC(=O)OCCC/C(=N/O)/CCCC1
InChI=1S/C15H27NO3/c17-15-12-8-6-4-2-1-3-5-7-10-14(16-18)11-9-13-19-15/h18H,1-13H2/b16-14+
ALVVVGFCZNOOFD-JQIJEIRASA-N
CSID:4513429, http://www.chemspider.com/Chemical-Structure.4513429.html (accessed 19:50, Apr 29, 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) = 3.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 431.23 (Adapted Stein & Brown method) Melting Pt (deg C): 93.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.76E-009 (Modified Grain method) Subcooled liquid VP: 2.21E-008 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): 8.749 log Kow used: 3.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17.702 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.39E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.928E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.89 (KowWin est) Log Kaw used: -5.245 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.135 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7935 Biowin2 (Non-Linear Model) : 0.9631 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7441 (weeks-months) Biowin4 (Primary Survey Model) : 3.6880 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5109 Biowin6 (MITI Non-Linear Model): 0.5670 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5522 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): 2.95E-006 Pa (2.21E-008 mm Hg) Log Koa (Koawin est ): 9.135 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.02 Octanol/air (Koa) model: 0.000335 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.974 Mackay model : 0.988 Octanol/air (Koa) model: 0.0261 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 17.7378 E-12 cm3/molecule-sec Half-Life = 0.603 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.236 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.876E+004 Log Koc: 4.273 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 = 2.296 (BCF = 197.9) log Kow used: 3.89 (estimated) Volatilization from Water: Henry LC: 1.39E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6915 hours (288.1 days) Half-Life from Model Lake : 7.557E+004 hours (3149 days) Removal In Wastewater Treatment: Total removal: 25.31 percent Total biodegradation: 0.28 percent Total sludge adsorption: 25.02 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.282 14.5 1000 Water 14.4 900 1000 Soil 82.7 1.8e+003 1000 Sediment 2.62 8.1e+003 0 Persistence Time: 1.35e+003 hr
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