- Double-bond stereo
(5E,8E,11E,14Z,17E)-15-Hydroperoxy-5,8,11,14,17-icosapentaenoic acid
CC/C=C/C/C(=C/C/C=C/C/C=C/C/C=C/CCCC(=O)O)/OO
InChI=1S/C20H30O4/c1-2-3-13-16-19(24-23)17-14-11-9-7-5-4-6-8-10-12-15-18-20(21)22/h3-5,8-11,13,17,23H,2,6-7,12,14-16,18H2,1H3,(H,21,22)/b5-4+,10-8+,11-9+,13-3+,19-17-
LNLJYTQNJIOGBU-UMQIQBCFSA-N
CSID:20143815, http://www.chemspider.com/Chemical-Structure.20143815.html (accessed 09:23, Mar 19, 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) = 6.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 468.02 (Adapted Stein & Brown method) Melting Pt (deg C): 182.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.04E-009 (Modified Grain method) Subcooled liquid VP: 1.75E-007 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): 0.03981 log Kow used: 6.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.049079 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Peroxy Acids-acid Surfactants-anionic-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.47E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.466E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.65 (KowWin est) Log Kaw used: -5.848 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.498 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7694 Biowin2 (Non-Linear Model) : 0.6783 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1230 (weeks ) Biowin4 (Primary Survey Model) : 4.0198 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3497 Biowin6 (MITI Non-Linear Model): 0.0925 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1718 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): 2.33E-005 Pa (1.75E-007 mm Hg) Log Koa (Koawin est ): 12.498 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.129 Octanol/air (Koa) model: 0.773 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.823 Mackay model : 0.911 Octanol/air (Koa) model: 0.984 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 325.2808 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 355.6808 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 23.675 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 21.652 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 59.393749 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 87.393753 E-17 cm3/molecule-sec [Trans-] Half-Life = 27.785 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 18.883 Min (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.867 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.243E+005 Log Koc: 5.094 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 = 1.750 (BCF = 56.23) log Kow used: 6.65 (estimated) Volatilization from Water: Henry LC: 3.47E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.086E+004 hours (1286 days) Half-Life from Model Lake : 3.368E+005 hours (1.403E+004 days) Removal In Wastewater Treatment: Total removal: 93.61 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.83 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 0.012 0.292 1000 Water 4.75 360 1000 Soil 30.5 720 1000 Sediment 64.7 3.24e+003 0 Persistence Time: 1.15e+003 hr
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