11-(Tetrahydro-2-furanyl)undecanoic acid
C1CC(OC1)CCCCCCCCCCC(=O)O
InChI=1S/C15H28O3/c16-15(17)12-8-6-4-2-1-3-5-7-10-14-11-9-13-18-14/h14H,1-13H2,(H,16,17)
RVSXGGFKOMJZPE-UHFFFAOYSA-N
CSID:3037963, http://www.chemspider.com/Chemical-Structure.3037963.html (accessed 05:08, 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) = 5.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 366.07 (Adapted Stein & Brown method) Melting Pt (deg C): 121.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.09E-006 (Modified Grain method) Subcooled liquid VP: 5.47E-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): 2.748 log Kow used: 5.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16.683 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 : 1.07E-008 atm-m3/mole Group Method: 5.35E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.476E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.03 (KowWin est) Log Kaw used: -6.359 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.389 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3508 Biowin2 (Non-Linear Model) : 0.0317 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9885 (weeks ) Biowin4 (Primary Survey Model) : 3.8537 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6978 Biowin6 (MITI Non-Linear Model): 0.7362 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7049 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): 0.00729 Pa (5.47E-005 mm Hg) Log Koa (Koawin est ): 11.389 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000411 Octanol/air (Koa) model: 0.0601 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0146 Mackay model : 0.0319 Octanol/air (Koa) model: 0.828 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 33.5201 E-12 cm3/molecule-sec Half-Life = 0.319 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.829 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0232 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 190.8 Log Koc: 2.281 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: 5.03 (estimated) Volatilization from Water: Henry LC: 1.07E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.762E+004 hours (3651 days) Half-Life from Model Lake : 9.56E+005 hours (3.983E+004 days) Removal In Wastewater Treatment: Total removal: 78.63 percent Total biodegradation: 0.68 percent Total sludge adsorption: 77.95 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 0.125 7.66 1000 Water 13.7 360 1000 Soil 69.4 720 1000 Sediment 16.7 3.24e+003 0 Persistence Time: 810 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight