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5-Acetyl-2-methoxybenzyl 3,4,5-triethoxybenzoate
CCOc1cc(cc(c1OCC)OCC)C(=O)OCc2cc(ccc2OC)C(=O)C
InChI=1S/C23H28O7/c1-6-27-20-12-17(13-21(28-7-2)22(20)29-8-3)23(25)30-14-18-11-16(15(4)24)9-10-19(18)26-5/h9-13H,6-8,14H2,1-5H3
UUJJLQHKXIGDPM-UHFFFAOYSA-N
CSID:1813366, http://www.chemspider.com/Chemical-Structure.1813366.html (accessed 16:12, May 19, 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) = 4.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 495.32 (Adapted Stein & Brown method) Melting Pt (deg C): 210.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.87E-010 (Modified Grain method) Subcooled liquid VP: 3.6E-008 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): 0.5333 log Kow used: 4.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.14068 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.46E-013 atm-m3/mole Group Method: 5.11E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.977E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.28 (KowWin est) Log Kaw used: -11.224 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.504 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2579 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1641 (months ) Biowin4 (Primary Survey Model) : 3.7621 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8512 Biowin6 (MITI Non-Linear Model): 0.7180 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5237 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): 4.8E-006 Pa (3.6E-008 mm Hg) Log Koa (Koawin est ): 15.504 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.625 Octanol/air (Koa) model: 783 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.958 Mackay model : 0.98 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 91.1926 E-12 cm3/molecule-sec Half-Life = 0.117 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.407 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.969 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.884E+004 Log Koc: 4.460 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.042E-001 L/mol-sec Kb Half-Life at pH 8: 76.981 days Kb Half-Life at pH 7: 2.108 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.757 (BCF = 57.15) log Kow used: 4.28 (estimated) Volatilization from Water: Henry LC: 5.11E-010 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.338E+006 hours (9.743E+004 days) Half-Life from Model Lake : 2.551E+007 hours (1.063E+006 days) Removal In Wastewater Treatment: Total removal: 44.19 percent Total biodegradation: 0.43 percent Total sludge adsorption: 43.76 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 0.0355 2.82 1000 Water 10.3 1.44e+003 1000 Soil 83.6 2.88e+003 1000 Sediment 6.05 1.3e+004 0 Persistence Time: 2.23e+003 hr
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