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- Double-bond stereo
(10E,12Z)-9-Oxo-10,12-octadecadienoic acid
CCCCC/C=C\C=C\C(=O)CCCCCCCC(=O)O
InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+
LUZSWWYKKLTDHU-ZJHFMPGASA-N
CSID:8014803, http://www.chemspider.com/Chemical-Structure.8014803.html (accessed 14:37, May 21, 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) = 5.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 411.86 (Adapted Stein & Brown method) Melting Pt (deg C): 150.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.28E-007 (Modified Grain method) Subcooled liquid VP: 4.27E-006 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): 0.401 log Kow used: 5.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.21011 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Surfactants-anionic-acid Vinyl/Allyl Ketones-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.54E-009 atm-m3/mole Group Method: 2.18E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.203E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.75 (KowWin est) Log Kaw used: -6.573 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.323 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7953 Biowin2 (Non-Linear Model) : 0.7030 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1890 (weeks ) Biowin4 (Primary Survey Model) : 4.0554 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7038 Biowin6 (MITI Non-Linear Model): 0.7009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2255 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): 0.000569 Pa (4.27E-006 mm Hg) Log Koa (Koawin est ): 12.323 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00527 Octanol/air (Koa) model: 0.516 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.16 Mackay model : 0.297 Octanol/air (Koa) model: 0.976 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 145.4668 E-12 cm3/molecule-sec Half-Life = 0.074 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.882 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.265000 E-17 cm3/molecule-sec Half-Life = 0.218 Days (at 7E11 mol/cm3) Half-Life = 5.224 Hrs Fraction sorbed to airborne particulates (phi): 0.228 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1069 Log Koc: 3.029 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 = 0.750 (BCF = 5.623) log Kow used: 5.75 (estimated) Volatilization from Water: Henry LC: 2.18E-010 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 4.608E+006 hours (1.92E+005 days) Half-Life from Model Lake : 5.027E+007 hours (2.095E+006 days) Removal In Wastewater Treatment: Total removal: 90.73 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.97 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00294 1.32 1000 Water 7.61 360 1000 Soil 54.6 720 1000 Sediment 37.8 3.24e+003 0 Persistence Time: 1.17e+003 hr
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