- Double-bond stereo
(9Z,12Z)-13-Hydroxy-9,12-octadecadienoic acid
CCCCC/C(=C/C/C=C\CCCCCCCC(=O)O)/O
InChI=1S/C18H32O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,15,19H,2-6,8,10-14,16H2,1H3,(H,20,21)/b9-7-,17-15-
KJXHHTPQSFDEKB-UNNWTIKVSA-N
CSID:4943097, http://www.chemspider.com/Chemical-Structure.4943097.html (accessed 08:03, Apr 20, 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) = 6.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 438.01 (Adapted Stein & Brown method) Melting Pt (deg C): 166.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.78E-010 (Modified Grain method) Subcooled liquid VP: 1.39E-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): 0.06977 log Kow used: 6.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.047648 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Surfactants-anionic-acid Vinyl/Allyl Alcohols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.14E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.672E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.63 (KowWin est) Log Kaw used: -6.332 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.962 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9463 Biowin2 (Non-Linear Model) : 0.9171 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3670 (days-weeks ) Biowin4 (Primary Survey Model) : 4.2041 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7845 Biowin6 (MITI Non-Linear Model): 0.7966 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8496 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): 1.85E-006 Pa (1.39E-008 mm Hg) Log Koa (Koawin est ): 12.962 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.62 Octanol/air (Koa) model: 2.25 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.983 Mackay model : 0.992 Octanol/air (Koa) model: 0.994 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 159.2607 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 166.8607 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.806 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.769 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 20.393749 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 27.393749 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.349 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.004 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 571.8 Log Koc: 2.757 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: 6.63 (estimated) Volatilization from Water: Henry LC: 1.14E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.843E+004 hours (3685 days) Half-Life from Model Lake : 9.648E+005 hours (4.02E+004 days) Removal In Wastewater Treatment: Total removal: 93.59 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.81 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 0.0547 0.734 1000 Water 7.13 208 1000 Soil 33.3 416 1000 Sediment 59.5 1.87e+003 0 Persistence Time: 618 hr
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