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- Double-bond stereo
(11Z)-14-Hydroxy-11-icosenoic acid
CCCCCCC(C/C=C\CCCCCCCCCC(=O)O)O
InChI=1S/C20H38O3/c1-2-3-4-13-16-19(21)17-14-11-9-7-5-6-8-10-12-15-18-20(22)23/h11,14,19,21H,2-10,12-13,15-18H2,1H3,(H,22,23)/b14-11-
OONXYOAWMIVMCI-KAMYIIQDSA-N
CSID:4446078, http://www.chemspider.com/Chemical-Structure.4446078.html (accessed 16:45, May 11, 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) = 7.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 441.53 (Adapted Stein & Brown method) Melting Pt (deg C): 168.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.56E-010 (Modified Grain method) Subcooled liquid VP: 1.09E-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): 0.0515 log Kow used: 7.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.081446 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 : 2.89E-009 atm-m3/mole Group Method: 7.39E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.970E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.17 (KowWin est) Log Kaw used: -6.928 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.098 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9319 Biowin2 (Non-Linear Model) : 0.8783 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3005 (days-weeks ) Biowin4 (Primary Survey Model) : 4.1607 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7864 Biowin6 (MITI Non-Linear Model): 0.8399 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8353 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): 1.45E-006 Pa (1.09E-008 mm Hg) Log Koa (Koawin est ): 14.098 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.06 Octanol/air (Koa) model: 30.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.987 Mackay model : 0.994 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 87.3515 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 94.9515 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.469 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.352 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1945 Log Koc: 3.289 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 = 1.000 (BCF = 10) log Kow used: 7.17 (estimated) Volatilization from Water: Henry LC: 7.39E-010 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.432E+006 hours (5.965E+004 days) Half-Life from Model Lake : 1.562E+007 hours (6.507E+005 days) Removal In Wastewater Treatment: Total removal: 93.91 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.13 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 0.0776 1.23 1000 Water 6.01 208 1000 Soil 32.4 416 1000 Sediment 61.5 1.87e+003 0 Persistence Time: 673 hr
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