2-(1,3-Benzodioxol-5-yl)-2-oxoethyl 2,4-dihydroxybenzoate
C1OC2=C(O1)C=C(C=C2)C(=O)COC(=O)C3=C(C=C(C=C3)O)O
InChI=1S/C16H12O7/c17-10-2-3-11(12(18)6-10)16(20)21-7-13(19)9-1-4-14-15(5-9)23-8-22-14/h1-6,17-18H,7-8H2
ZFCSMANDVZMEQW-UHFFFAOYSA-N
CSID:6656644, http://www.chemspider.com/Chemical-Structure.6656644.html (accessed 05:10, Apr 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) = 3.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 470.38 (Adapted Stein & Brown method) Melting Pt (deg C): 198.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.27E-011 (Modified Grain method) Subcooled liquid VP: 4.25E-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): 97.51 log Kow used: 3.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 153.03 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Salicylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.19E-016 atm-m3/mole Group Method: 2.34E-015 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.676E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.03 (KowWin est) Log Kaw used: -13.673 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.703 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2734 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6145 (weeks-months) Biowin4 (Primary Survey Model) : 3.8318 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8701 Biowin6 (MITI Non-Linear Model): 0.8434 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4669 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): 5.67E-007 Pa (4.25E-009 mm Hg) Log Koa (Koawin est ): 16.703 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.29 Octanol/air (Koa) model: 1.24E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 203.5886 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.630 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 448.4 Log Koc: 2.652 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.938E-002 L/mol-sec Kb Half-Life at pH 8: 80.720 days Kb Half-Life at pH 7: 2.210 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.790 (BCF = 6.171) log Kow used: 3.03 (estimated) Volatilization from Water: Henry LC: 5.19E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.006E+012 hours (8.359E+010 days) Half-Life from Model Lake : 2.189E+013 hours (9.119E+011 days) Removal In Wastewater Treatment: Total removal: 5.95 percent Total biodegradation: 0.13 percent Total sludge adsorption: 5.83 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 1.09e-006 1.26 1000 Water 12.7 900 1000 Soil 87 1.8e+003 1000 Sediment 0.31 8.1e+003 0 Persistence Time: 1.78e+003 hr
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