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1-(4-Acetoxyphenyl)-2-propen-1-yl acetate
CC(=O)Oc1ccc(cc1)C(C=C)OC(=O)C
InChI=1S/C13H14O4/c1-4-13(17-10(3)15)11-5-7-12(8-6-11)16-9(2)14/h4-8,13H,1H2,2-3H3
JAMQIUWGGBSIKZ-UHFFFAOYSA-N
CSID:354584, http://www.chemspider.com/Chemical-Structure.354584.html (accessed 00:49, Apr 30, 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) = 2.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 287.16 (Adapted Stein & Brown method) Melting Pt (deg C): -3.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00385 (Modified Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 233.4 log Kow used: 2.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 215.03 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.24E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.084E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.45 (KowWin est) Log Kaw used: -5.038 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.488 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9844 Biowin2 (Non-Linear Model) : 0.9996 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9619 (weeks ) Biowin4 (Primary Survey Model) : 3.9677 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7452 Biowin6 (MITI Non-Linear Model): 0.8209 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4514 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): 0.513 Pa (0.00385 mm Hg) Log Koa (Koawin est ): 7.488 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.84E-006 Octanol/air (Koa) model: 7.55E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000211 Mackay model : 0.000467 Octanol/air (Koa) model: 0.000604 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 32.8861 E-12 cm3/molecule-sec Half-Life = 0.325 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.903 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): 0.000339 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 187.2 Log Koc: 2.272 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.485E+000 L/mol-sec Kb Half-Life at pH 8: 5.401 days Kb Half-Life at pH 7: 54.010 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.187 (BCF = 15.36) log Kow used: 2.45 (estimated) Volatilization from Water: Henry LC: 2.24E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4002 hours (166.7 days) Half-Life from Model Lake : 4.379E+004 hours (1824 days) Removal In Wastewater Treatment: Total removal: 2.97 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.86 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 0.513 5.82 1000 Water 26.7 360 1000 Soil 72.6 720 1000 Sediment 0.172 3.24e+003 0 Persistence Time: 467 hr
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