Try beta.chemspider
2,4,6-Trichlorophenyl laurate
CCCCCCCCCCCC(=O)Oc1c(cc(cc1Cl)Cl)Cl
InChI=1S/C18H25Cl3O2/c1-2-3-4-5-6-7-8-9-10-11-17(22)23-18-15(20)12-14(19)13-16(18)21/h12-13H,2-11H2,1H3
KHCOZGXKVONPAB-UHFFFAOYSA-N
CSID:2283431, http://www.chemspider.com/Chemical-Structure.2283431.html (accessed 13:29, 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) = 8.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 408.00 (Adapted Stein & Brown method) Melting Pt (deg C): 147.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.04E-007 (Modified Grain method) Subcooled liquid VP: 5.31E-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): 0.0002558 log Kow used: 8.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00026185 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.48E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.938E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.43 (KowWin est) Log Kaw used: -1.737 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.167 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3021 Biowin2 (Non-Linear Model) : 0.0754 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1787 (months ) Biowin4 (Primary Survey Model) : 3.3018 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4556 Biowin6 (MITI Non-Linear Model): 0.1097 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5271 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.000708 Pa (5.31E-006 mm Hg) Log Koa (Koawin est ): 10.167 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00424 Octanol/air (Koa) model: 0.00361 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.133 Mackay model : 0.253 Octanol/air (Koa) model: 0.224 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 13.4752 E-12 cm3/molecule-sec Half-Life = 0.794 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.525 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.193 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.532E+005 Log Koc: 5.185 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.142E-001 L/mol-sec Kb Half-Life at pH 8: 13.061 days Kb Half-Life at pH 7: 130.612 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.345 (BCF = 22.13) log Kow used: 8.43 (estimated) Volatilization from Water: Henry LC: 0.000448 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.535 hours Half-Life from Model Lake : 212.9 hours (8.87 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.135 19.1 1000 Water 1.37 1.44e+003 1000 Soil 31.1 2.88e+003 1000 Sediment 67.4 1.3e+004 0 Persistence Time: 4.82e+003 hr
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