- Double-bond stereo
(6Z,9Z,12Z)-6,9,12,15-Hexadecatetraenoic acid
C=CC/C=C\C/C=C\C/C=C\CCCCC(=O)O
InChI=1S/C16H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2,4-5,7-8,10-11H,1,3,6,9,12-15H2,(H,17,18)/b5-4-,8-7-,11-10-
OKBAWLHHZWRDBE-YSTUJMKBSA-N
CSID:10131982, http://www.chemspider.com/Chemical-Structure.10131982.html (accessed 05:25, 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) = 6.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 368.69 (Adapted Stein & Brown method) Melting Pt (deg C): 121.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.26E-006 (Modified Grain method) Subcooled liquid VP: 4.73E-005 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): 0.3159 log Kow used: 6.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0836 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 : 1.47E-005 atm-m3/mole Group Method: 2.13E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.442E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.18 (KowWin est) Log Kaw used: -3.221 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.401 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7020 Biowin2 (Non-Linear Model) : 0.5312 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0149 (weeks ) Biowin4 (Primary Survey Model) : 3.8750 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5560 Biowin6 (MITI Non-Linear Model): 0.4386 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5431 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): 0.00631 Pa (4.73E-005 mm Hg) Log Koa (Koawin est ): 9.401 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000476 Octanol/air (Koa) model: 0.000618 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0169 Mackay model : 0.0367 Octanol/air (Koa) model: 0.0471 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 203.6586 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 226.4585 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.630 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.567 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 40.200001 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 61.200001 E-17 cm3/molecule-sec [Trans-] Half-Life = 0.684 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 0.449 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0268 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3431 Log Koc: 3.535 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: 6.18 (estimated) Volatilization from Water: Henry LC: 2.13E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 4334 hours (180.6 days) Half-Life from Model Lake : 4.741E+004 hours (1975 days) Removal In Wastewater Treatment: Total removal: 92.79 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.01 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 0.0207 0.443 1000 Water 6.48 360 1000 Soil 34.3 720 1000 Sediment 59.2 3.24e+003 0 Persistence Time: 1.02e+003 hr
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