- Double-bond stereo
(3E)-6-Hydroxy-3-dodecenoic acid
CCCCCCC(C/C=C/CC(=O)O)O
InChI=1S/C12H22O3/c1-2-3-4-5-8-11(13)9-6-7-10-12(14)15/h6-7,11,13H,2-5,8-10H2,1H3,(H,14,15)/b7-6+
OCYCYTKZMANKAA-VOTSOKGWSA-N
CSID:13389784, http://www.chemspider.com/Chemical-Structure.13389784.html (accessed 06:49, Mar 29, 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) = 3.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 348.70 (Adapted Stein & Brown method) Melting Pt (deg C): 111.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.1E-007 (Modified Grain method) Subcooled liquid VP: 5.68E-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): 502.4 log Kow used: 3.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1057.2 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 : 2.99E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.546E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.24 (KowWin est) Log Kaw used: -7.913 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.153 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9854 Biowin2 (Non-Linear Model) : 0.9726 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.5485 (days-weeks ) Biowin4 (Primary Survey Model) : 4.3226 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7249 Biowin6 (MITI Non-Linear Model): 0.8116 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6274 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): 0.000757 Pa (5.68E-006 mm Hg) Log Koa (Koawin est ): 11.153 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00396 Octanol/air (Koa) model: 0.0349 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.125 Mackay model : 0.241 Octanol/air (Koa) model: 0.736 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 76.1502 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 83.7502 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.686 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.533 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): 0.183 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 14.53 Log Koc: 1.162 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 = 0.500 (BCF = 3.162) log Kow used: 3.24 (estimated) Volatilization from Water: Henry LC: 2.99E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.867E+006 hours (1.194E+005 days) Half-Life from Model Lake : 3.127E+007 hours (1.303E+006 days) Removal In Wastewater Treatment: Total removal: 8.33 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.19 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 0.0097 1.3 1000 Water 18.9 208 1000 Soil 80.8 416 1000 Sediment 0.357 1.87e+003 0 Persistence Time: 451 hr
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