Try beta.chemspider
- Double-bond stereo
(9E,11E,13E)-4-Oxo-9,11,13-octadecatrienoic acid
CCCC/C=C/C=C/C=C/CCCCC(=O)CCC(=O)O
InChI=1S/C18H28O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(19)15-16-18(20)21/h5-10H,2-4,11-16H2,1H3,(H,20,21)/b6-5+,8-7+,10-9+
DTRGDWOPRCXRET-SUTYWZMXSA-N
CSID:4477415, http://www.chemspider.com/Chemical-Structure.4477415.html (accessed 04:52, Jul 8, 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) = 5.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 415.43 (Adapted Stein & Brown method) Melting Pt (deg C): 150.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.85E-007 (Modified Grain method) Subcooled liquid VP: 3.5E-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): 1.109 log Kow used: 5.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.0796 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Surfactants-anionic-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.79E-009 atm-m3/mole Group Method: 6.14E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.419E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.25 (KowWin est) Log Kaw used: -6.444 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.694 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7963 Biowin2 (Non-Linear Model) : 0.7089 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1934 (weeks ) Biowin4 (Primary Survey Model) : 4.0583 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6234 Biowin6 (MITI Non-Linear Model): 0.5269 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0264 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): 0.000467 Pa (3.5E-006 mm Hg) Log Koa (Koawin est ): 11.694 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00643 Octanol/air (Koa) model: 0.121 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.188 Mackay model : 0.34 Octanol/air (Koa) model: 0.907 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 184.5354 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 190.9954 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.696 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.672 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 5.833750 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 6.402500 E-17 cm3/molecule-sec [Trans-] Half-Life = 4.715 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 4.296 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.264 (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: 5.25 (estimated) Volatilization from Water: Henry LC: 6.14E-011 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.631E+007 hours (6.794E+005 days) Half-Life from Model Lake : 1.779E+008 hours (7.412E+006 days) Removal In Wastewater Treatment: Total removal: 84.19 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.47 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 0.00108 1.07 1000 Water 11.2 360 1000 Soil 67.2 720 1000 Sediment 21.6 3.24e+003 0 Persistence Time: 969 hr
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