Try beta.chemspider
Tetradecyl octanoate
CCCCCCCCCCCCCCOC(=O)CCCCCCC
InChI=1S/C22H44O2/c1-3-5-7-9-10-11-12-13-14-15-17-19-21-24-22(23)20-18-16-8-6-4-2/h3-21H2,1-2H3
HJUSCZXBOMVODD-UHFFFAOYSA-N
CSID:77042, http://www.chemspider.com/Chemical-Structure.77042.html (accessed 07:25, May 8, 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) = 9.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 383.80 (Adapted Stein & Brown method) Melting Pt (deg C): 108.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000186 (Modified Grain method) MP (exp database): 27 deg C BP (exp database): 343 deg C Subcooled liquid VP: 0.000193 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): 3.643e-005 log Kow used: 9.70 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 1700 mg/L (25 deg C) Exper. Ref: RIDDICK,JA ET AL. (1986) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.2456e-005 mg/L Wat Sol (Exper. database match) = 1700.00 Exper. Ref: RIDDICK,JA ET AL. (1986) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.82E-002 atm-m3/mole Group Method: 7.92E-002 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.288E+000 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.70 (KowWin est) Log Kaw used: 0.194 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.506 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9764 Biowin2 (Non-Linear Model) : 0.9974 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1834 (weeks ) Biowin4 (Primary Survey Model) : 4.1234 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9823 Biowin6 (MITI Non-Linear Model): 0.9657 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7071 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): 0.0257 Pa (0.000193 mm Hg) Log Koa (Koawin est ): 9.506 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000117 Octanol/air (Koa) model: 0.000787 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00419 Mackay model : 0.00924 Octanol/air (Koa) model: 0.0592 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 26.0222 E-12 cm3/molecule-sec Half-Life = 0.411 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.932 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00672 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.918E+005 Log Koc: 5.593 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.369E-002 L/mol-sec Kb Half-Life at pH 8: 338.674 days Kb Half-Life at pH 7: 9.272 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 9.70 (estimated) Volatilization from Water: Henry LC: 0.0792 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.897 hours Half-Life from Model Lake : 175.4 hours (7.31 days) Removal In Wastewater Treatment: Total removal: 94.04 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.334 9.86 1000 Water 3.74 360 1000 Soil 27.9 720 1000 Sediment 68 3.24e+003 0 Persistence Time: 1.24e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight