- Double-bond stereo
(3Z,6Z,9Z,12Z,15Z)-3,6,9,12,15-Octadecapentaenoic acid
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)O
InChI=1S/C18H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-,13-12-,16-15-
LYJOUWBWJDKKEF-JLNKQSITSA-N
CSID:4471936, http://www.chemspider.com/Chemical-Structure.4471936.html (accessed 13:24, Apr 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) = 6.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 399.92 (Adapted Stein & Brown method) Melting Pt (deg C): 137.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.19E-007 (Modified Grain method) Subcooled liquid VP: 8.35E-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): 0.05824 log Kow used: 6.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.47751 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.68E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.838E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.87 (KowWin est) Log Kaw used: -2.960 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.830 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7980 Biowin2 (Non-Linear Model) : 0.8319 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2557 (days-weeks ) Biowin4 (Primary Survey Model) : 4.1065 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4357 Biowin6 (MITI Non-Linear Model): 0.2010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0463 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): 0.00111 Pa (8.35E-006 mm Hg) Log Koa (Koawin est ): 9.830 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00269 Octanol/air (Koa) model: 0.00166 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0887 Mackay model : 0.177 Octanol/air (Koa) model: 0.117 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 288.0578 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 326.0578 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 26.735 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 23.619 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 65.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 100.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 25.388 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 16.502 Min (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.133 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.167E+004 Log Koc: 4.067 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: 6.87 (estimated) Volatilization from Water: Henry LC: 2.68E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 37.88 hours (1.578 days) Half-Life from Model Lake : 552.1 hours (23.01 days) Removal In Wastewater Treatment: Total removal: 93.78 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.00 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 0.0218 0.287 1000 Water 6.58 208 1000 Soil 31.7 416 1000 Sediment 61.7 1.87e+003 0 Persistence Time: 631 hr
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