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4-(Benzyloxy)phenyl stearate
CCCCCCCCCCCCCCCCCC(=O)Oc1ccc(cc1)OCc2ccccc2
InChI=1S/C31H46O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-31(32)34-30-25-23-29(24-26-30)33-27-28-20-17-16-18-21-28/h16-18,20-21,23-26H,2-15,19,22,27H2,1H3
UCRLEKRZANBRGU-UHFFFAOYSA-N
CSID:215724, http://www.chemspider.com/Chemical-Structure.215724.html (accessed 15:08, 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) = 11.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 529.34 (Adapted Stein & Brown method) Melting Pt (deg C): 215.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.6E-011 (Modified Grain method) Subcooled liquid VP: 4.93E-009 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): 2.963e-007 log Kow used: 11.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.6671e-007 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.88E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.534E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 11.24 (KowWin est) Log Kaw used: -2.929 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.169 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0680 Biowin2 (Non-Linear Model) : 0.9983 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5702 (weeks-months) Biowin4 (Primary Survey Model) : 3.7544 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6720 Biowin6 (MITI Non-Linear Model): 0.6613 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5565 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): 6.57E-007 Pa (4.93E-009 mm Hg) Log Koa (Koawin est ): 14.169 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.56 Octanol/air (Koa) model: 36.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 47.7924 E-12 cm3/molecule-sec Half-Life = 0.224 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.686 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.899E+007 Log Koc: 7.591 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.429E-002 L/mol-sec Kb Half-Life at pH 8: 95.166 days Kb Half-Life at pH 7: 2.606 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 11.24 (estimated) Volatilization from Water: Henry LC: 2.88E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 46.12 hours (1.922 days) Half-Life from Model Lake : 684.3 hours (28.51 days) Removal In Wastewater Treatment: Total removal: 94.04 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.0603 5.37 1000 Water 1.83 900 1000 Soil 30.6 1.8e+003 1000 Sediment 67.5 8.1e+003 0 Persistence Time: 3.27e+003 hr
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