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4-Allylphenyl benzoate
C=CCc1ccc(cc1)OC(=O)c2ccccc2
InChI=1S/C16H14O2/c1-2-6-13-9-11-15(12-10-13)18-16(17)14-7-4-3-5-8-14/h2-5,7-12H,1,6H2
PJUDEPFOHLENKM-UHFFFAOYSA-N
CSID:279788, http://www.chemspider.com/Chemical-Structure.279788.html (accessed 15:31, Jun 6, 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) = 4.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 342.28 (Adapted Stein & Brown method) Melting Pt (deg C): 94.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.27E-005 (Modified Grain method) Subcooled liquid VP: 0.000201 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): 4.449 log Kow used: 4.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.0126 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.86E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.009E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.44 (KowWin est) Log Kaw used: -3.119 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.559 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9910 Biowin2 (Non-Linear Model) : 0.9977 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7600 (weeks ) Biowin4 (Primary Survey Model) : 3.6693 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3838 Biowin6 (MITI Non-Linear Model): 0.2963 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0249 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): 0.0268 Pa (0.000201 mm Hg) Log Koa (Koawin est ): 7.559 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000112 Octanol/air (Koa) model: 8.89E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00403 Mackay model : 0.00888 Octanol/air (Koa) model: 0.000711 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 32.5702 E-12 cm3/molecule-sec Half-Life = 0.328 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.941 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 0.00645 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9759 Log Koc: 3.989 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.105E-001 L/mol-sec Kb Half-Life at pH 8: 13.140 days Kb Half-Life at pH 7: 131.396 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.717 (BCF = 521.5) log Kow used: 4.44 (estimated) Volatilization from Water: Henry LC: 1.86E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 50.17 hours (2.09 days) Half-Life from Model Lake : 676.7 hours (28.2 days) Removal In Wastewater Treatment: Total removal: 53.14 percent Total biodegradation: 0.50 percent Total sludge adsorption: 52.19 percent Total to Air: 0.46 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.557 5.86 1000 Water 21.5 360 1000 Soil 70.7 720 1000 Sediment 7.21 3.24e+003 0 Persistence Time: 490 hr
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