- Double-bond stereo
(9Z,11E,13E,15Z)-9,11,13,15-Octadecatetraenoic acid
CC/C=C\C=C\C=C\C=C/CCCCCCCC(=O)O
InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-10H,2,11-17H2,1H3,(H,19,20)/b4-3-,6-5+,8-7+,10-9-
IJTNSXPMYKJZPR-ZSCYQOFPSA-N
CSID:4574382, http://www.chemspider.com/Chemical-Structure.4574382.html (accessed 19:41, Dec 3, 2023)
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) = 7.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 396.34 (Adapted Stein & Brown method) Melting Pt (deg C): 131.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.68E-007 (Modified Grain method) Subcooled liquid VP: 1.02E-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): 0.03717 log Kow used: 7.08 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 360 mg/L (24 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.21744 mg/L Wat Sol (Exper. database match) = 360.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Surfactants-anionic-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.65E-005 atm-m3/mole Group Method: 2.03E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 8.493E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.08 (KowWin est) Log Kaw used: -3.171 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.251 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7971 Biowin2 (Non-Linear Model) : 0.8278 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2513 (days-weeks ) Biowin4 (Primary Survey Model) : 4.1036 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5162 Biowin6 (MITI Non-Linear Model): 0.3461 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2453 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): 0.00136 Pa (1.02E-005 mm Hg) Log Koa (Koawin est ): 10.251 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00221 Octanol/air (Koa) model: 0.00438 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0738 Mackay model : 0.15 Octanol/air (Koa) model: 0.259 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 252.0970 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.509 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 10.530000 E-17 cm3/molecule-sec Half-Life = 0.109 Days (at 7E11 mol/cm3) Half-Life = 2.612 Hrs Fraction sorbed to airborne particulates (phi): 0.112 (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 = 1.000 (BCF = 10) log Kow used: 7.08 (estimated) Volatilization from Water: Henry LC: 2.03E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 4797 hours (199.9 days) Half-Life from Model Lake : 5.247E+004 hours (2186 days) Removal In Wastewater Treatment: Total removal: 93.88 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.10 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 0.0528 0.733 1000 Water 6.24 208 1000 Soil 31.2 416 1000 Sediment 62.5 1.87e+003 0 Persistence Time: 650 hr
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