- Double-bond stereo
(8E)-8-Cyclohexadecen-1-one
C1CCC/C=C/CCCCCCC(=O)CCC1
InChI=1S/C16H28O/c17-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-16/h1-2H,3-15H2/b2-1+
ZGEHHVDYDNXYMW-OWOJBTEDSA-N
CSID:4895976, http://www.chemspider.com/Chemical-Structure.4895976.html (accessed 11:14, Mar 28, 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) = 5.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 341.32 (Adapted Stein & Brown method) Melting Pt (deg C): 53.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000238 (Modified Grain method) Subcooled liquid VP: 0.000432 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): 0.2997 log Kow used: 5.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 44.614 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.64E-004 atm-m3/mole Group Method: 1.07E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.470E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.82 (KowWin est) Log Kaw used: -1.505 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.325 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6418 Biowin2 (Non-Linear Model) : 0.3098 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6543 (weeks-months) Biowin4 (Primary Survey Model) : 3.4844 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3954 Biowin6 (MITI Non-Linear Model): 0.4174 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2630 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): 0.0576 Pa (0.000432 mm Hg) Log Koa (Koawin est ): 7.325 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.21E-005 Octanol/air (Koa) model: 5.19E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00188 Mackay model : 0.00415 Octanol/air (Koa) model: 0.000415 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 79.2730 E-12 cm3/molecule-sec Half-Life = 0.135 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.619 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec Half-Life = 0.057 Days (at 7E11 mol/cm3) Half-Life = 1.375 Hrs Fraction sorbed to airborne particulates (phi): 0.00301 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6901 Log Koc: 3.839 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 = 3.783 (BCF = 6065) log Kow used: 5.82 (estimated) Volatilization from Water: Henry LC: 0.000107 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 9.982 hours Half-Life from Model Lake : 237.8 hours (9.909 days) Removal In Wastewater Treatment: Total removal: 91.24 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.32 percent Total to Air: 0.17 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0259 0.965 1000 Water 4.7 900 1000 Soil 42.5 1.8e+003 1000 Sediment 52.8 8.1e+003 0 Persistence Time: 2.04e+003 hr
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