11-Hydroxy-11-(3-pentyl-2-oxiranyl)-9-undecenoic acid
CCCCCC1C(O1)C(C=CCCCCCCCC(=O)O)O
InChI=1S/C18H32O4/c1-2-3-9-13-16-18(22-16)15(19)12-10-7-5-4-6-8-11-14-17(20)21/h10,12,15-16,18-19H,2-9,11,13-14H2,1H3,(H,20,21)
UZCLYICSWADYGM-UHFFFAOYSA-N
CSID:3667155, http://www.chemspider.com/Chemical-Structure.3667155.html (accessed 03:23, 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) = 5.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 431.68 (Adapted Stein & Brown method) Melting Pt (deg C): 162.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.2E-010 (Modified Grain method) Subcooled liquid VP: 2.15E-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): 1.595 log Kow used: 5.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 18.087 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides-acid Surfactants-anionic-acid Vinyl/Allyl Alcohols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.02E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.114E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.53 (KowWin est) Log Kaw used: -10.083 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.613 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5913 Biowin2 (Non-Linear Model) : 0.2222 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3229 (days-weeks ) Biowin4 (Primary Survey Model) : 4.1713 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6569 Biowin6 (MITI Non-Linear Model): 0.4948 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5530 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): 2.87E-006 Pa (2.15E-008 mm Hg) Log Koa (Koawin est ): 15.613 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.05 Octanol/air (Koa) model: 1.01E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.974 Mackay model : 0.988 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 80.7588 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 88.3588 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.589 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.453 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): 0.981 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 56.21 Log Koc: 1.750 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 2.155E-002 L/mol-sec Ka Half-Life at pH 7: 10.193 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.750 (BCF = 5.623) log Kow used: 5.53 (estimated) Volatilization from Water: Henry LC: 2.02E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.123E+008 hours (2.135E+007 days) Half-Life from Model Lake : 5.589E+009 hours (2.329E+008 days) Removal In Wastewater Treatment: Total removal: 88.65 percent Total biodegradation: 0.75 percent Total sludge adsorption: 87.90 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 0.00219 1.27 1000 Water 12 208 1000 Soil 63.2 416 1000 Sediment 24.9 1.87e+003 0 Persistence Time: 596 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight