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4-[6-Hydroxy-4-methoxy-5-(3-methyl-2-buten-1-yl)-1-benzofuran-2-yl]-1,3-benzenediol
CC(=CCc1c(cc2c(c1OC)cc(o2)c3ccc(cc3O)O)O)C
InChI=1S/C20H20O5/c1-11(2)4-6-14-17(23)10-19-15(20(14)24-3)9-18(25-19)13-7-5-12(21)8-16(13)22/h4-5,7-10,21-23H,6H2,1-3H3
CNPMAFLUEHEXRE-UHFFFAOYSA-N
CSID:439849, http://www.chemspider.com/Chemical-Structure.439849.html (accessed 02:00, May 10, 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) = 5.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 522.06 (Adapted Stein & Brown method) Melting Pt (deg C): 222.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.91E-013 (Modified Grain method) Subcooled liquid VP: 1.3E-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): 0.8078 log Kow used: 5.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.5874 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.56E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.494E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.30 (KowWin est) Log Kaw used: -15.408 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.708 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1195 Biowin2 (Non-Linear Model) : 0.9765 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4831 (weeks-months) Biowin4 (Primary Survey Model) : 3.4843 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0802 Biowin6 (MITI Non-Linear Model): 0.0189 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3451 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): 1.73E-008 Pa (1.3E-010 mm Hg) Log Koa (Koawin est ): 20.708 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 173 Octanol/air (Koa) model: 1.25E+008 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 = 489.3556 E-12 cm3/molecule-sec Half-Life = 0.022 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 15.737 Min Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min 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 : 2.034E+006 Log Koc: 6.308 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.378 (BCF = 2387) log Kow used: 5.30 (estimated) Volatilization from Water: Henry LC: 9.56E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.13E+014 hours (4.708E+012 days) Half-Life from Model Lake : 1.233E+015 hours (5.136E+013 days) Removal In Wastewater Treatment: Total removal: 85.18 percent Total biodegradation: 0.73 percent Total sludge adsorption: 84.45 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 5.19e-007 0.288 1000 Water 6.55 900 1000 Soil 65.3 1.8e+003 1000 Sediment 28.2 8.1e+003 0 Persistence Time: 2.52e+003 hr
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