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5-Hydroxy-3-(4-hydroxybenzyl)-7-methoxy-4-oxo-3,4-dihydro-2H-chromen-8-yl acetate
CC(=O)Oc1c(cc(c2c1OCC(C2=O)Cc3ccc(cc3)O)O)OC
InChI=1S/C19H18O7/c1-10(20)26-18-15(24-2)8-14(22)16-17(23)12(9-25-19(16)18)7-11-3-5-13(21)6-4-11/h3-6,8,12,21-22H,7,9H2,1-2H3
NXGGYXKVAVMQLL-UHFFFAOYSA-N
CSID:10254761, http://www.chemspider.com/Chemical-Structure.10254761.html (accessed 12:05, Apr 25, 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) = 3.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 510.27 (Adapted Stein & Brown method) Melting Pt (deg C): 217.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.57E-012 (Modified Grain method) Subcooled liquid VP: 2.9E-010 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): 34.35 log Kow used: 3.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 796.87 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.66E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.528E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.26 (KowWin est) Log Kaw used: -13.964 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.224 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3081 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4467 (weeks-months) Biowin4 (Primary Survey Model) : 3.7026 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6448 Biowin6 (MITI Non-Linear Model): 0.4266 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2949 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): 3.87E-008 Pa (2.9E-010 mm Hg) Log Koa (Koawin est ): 17.224 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 77.6 Octanol/air (Koa) model: 4.11E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 233.2780 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.550 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2368 Log Koc: 3.374 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.306E+000 L/mol-sec Kb Half-Life at pH 8: 6.143 days Kb Half-Life at pH 7: 61.430 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.972 (BCF = 9.367) log Kow used: 3.26 (estimated) Volatilization from Water: Henry LC: 2.66E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.167E+012 hours (1.736E+011 days) Half-Life from Model Lake : 4.545E+013 hours (1.894E+012 days) Removal In Wastewater Treatment: Total removal: 8.62 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.47 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 8.76e-006 1.1 1000 Water 12.1 900 1000 Soil 87.4 1.8e+003 1000 Sediment 0.497 8.1e+003 0 Persistence Time: 1.82e+003 hr
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