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- Double-bond stereo
(9Z)-12,13-Dihydroxy-9-octadecenoic acid
CCCCCC(C(C/C=C\CCCCCCCC(=O)O)O)O
InChI=1S/C18H34O4/c1-2-3-10-13-16(19)17(20)14-11-8-6-4-5-7-9-12-15-18(21)22/h8,11,16-17,19-20H,2-7,9-10,12-15H2,1H3,(H,21,22)/b11-8-
CQSLTKIXAJTQGA-FLIBITNWSA-N
CSID:8412123, http://www.chemspider.com/Chemical-Structure.8412123.html (accessed 14:19, Jun 16, 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) = 5.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 451.04 (Adapted Stein & Brown method) Melting Pt (deg C): 173.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.1E-011 (Modified Grain method) Subcooled liquid VP: 2.08E-009 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): 1.199 log Kow used: 5.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 37.871 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Surfactants-anionic-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.99E-011 atm-m3/mole Group Method: 7.05E-015 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.105E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.06 (KowWin est) Log Kaw used: -8.611 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.671 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0964 Biowin2 (Non-Linear Model) : 0.9632 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.4871 (days-weeks ) Biowin4 (Primary Survey Model) : 4.3076 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7845 Biowin6 (MITI Non-Linear Model): 0.8349 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7242 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): 2.77E-007 Pa (2.08E-009 mm Hg) Log Koa (Koawin est ): 13.671 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 10.8 Octanol/air (Koa) model: 11.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 93.5249 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 101.1249 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.372 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.269 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 28.6 Log Koc: 1.456 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 = 0.750 (BCF = 5.623) log Kow used: 5.06 (estimated) Volatilization from Water: Henry LC: 5.99E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.733E+007 hours (7.222E+005 days) Half-Life from Model Lake : 1.891E+008 hours (7.879E+006 days) Removal In Wastewater Treatment: Total removal: 79.52 percent Total biodegradation: 0.69 percent Total sludge adsorption: 78.83 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 0.132 1.19 1000 Water 20.2 208 1000 Soil 63.3 416 1000 Sediment 16.3 1.87e+003 0 Persistence Time: 361 hr
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