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2-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl 2,4,5-trimethoxybenzoate
O=C(OCC(=O)c1ccc2OCCOc2c1)c3cc(OC)c(OC)cc3OC
InChI=1S/C20H20O8/c1-23-16-10-18(25-3)17(24-2)9-13(16)20(22)28-11-14(21)12-4-5-15-19(8-12)27-7-6-26-15/h4-5,8-10H,6-7,11H2,1-3H3
BGWGWHSBKAZERL-UHFFFAOYSA-N
CSID:6119694, http://www.chemspider.com/Chemical-Structure.6119694.html (accessed 07:34, Jun 18, 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) = 2.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 484.33 (Adapted Stein & Brown method) Melting Pt (deg C): 205.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.42E-010 (Modified Grain method) Subcooled liquid VP: 6.82E-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): 29.52 log Kow used: 2.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.0869 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.05E-014 atm-m3/mole Group Method: 4.35E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.458E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.44 (KowWin est) Log Kaw used: -12.367 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.807 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4032 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1680 (months ) Biowin4 (Primary Survey Model) : 3.8797 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.1255 Biowin6 (MITI Non-Linear Model): 0.9409 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5762 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): 9.09E-006 Pa (6.82E-008 mm Hg) Log Koa (Koawin est ): 14.807 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.33 Octanol/air (Koa) model: 157 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.923 Mackay model : 0.963 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 100.8981 E-12 cm3/molecule-sec Half-Life = 0.106 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.272 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.943 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9864 Log Koc: 3.994 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.170E+000 L/mol-sec Kb Half-Life at pH 8: 6.855 days Kb Half-Life at pH 7: 68.546 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.342 (BCF = 2.2) log Kow used: 2.44 (estimated) Volatilization from Water: Henry LC: 1.05E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.099E+011 hours (4.579E+009 days) Half-Life from Model Lake : 1.199E+012 hours (4.995E+010 days) Removal In Wastewater Treatment: Total removal: 2.94 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.84 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 1.15e-006 2.54 1000 Water 15.4 1.44e+003 1000 Soil 84.5 2.88e+003 1000 Sediment 0.118 1.3e+004 0 Persistence Time: 2.32e+003 hr
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