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7-Hydroxy-2-[4-hydroxy-3-methoxy-5-(3-methyl-2-buten-1-yl)phenyl]-2,3-dihydro-4H-chromen-4-one
O=C2c3c(OC(c1cc(c(O)c(OC)c1)C\C=C(/C)C)C2)cc(O)cc3
InChI=1S/C21H22O5/c1-12(2)4-5-13-8-14(9-20(25-3)21(13)24)18-11-17(23)16-7-6-15(22)10-19(16)26-18/h4,6-10,18,22,24H,5,11H2,1-3H3
GZTDFKLABHOHBU-UHFFFAOYSA-N
CSID:9625923, http://www.chemspider.com/Chemical-Structure.9625923.html (accessed 04:05, May 12, 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) = 4.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 507.71 (Adapted Stein & Brown method) Melting Pt (deg C): 216.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.16E-012 (Modified Grain method) Subcooled liquid VP: 3.45E-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): 3.219 log Kow used: 4.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 18.636 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.71E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.578E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.49 (KowWin est) Log Kaw used: -14.715 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.205 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1358 Biowin2 (Non-Linear Model) : 0.9880 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3152 (weeks-months) Biowin4 (Primary Survey Model) : 3.4793 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2972 Biowin6 (MITI Non-Linear Model): 0.1008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0364 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): 4.6E-008 Pa (3.45E-010 mm Hg) Log Koa (Koawin est ): 19.205 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 65.2 Octanol/air (Koa) model: 3.94E+006 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 = 336.2298 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.904 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 : 4.725E+004 Log Koc: 4.674 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 = 1.920 (BCF = 83.22) log Kow used: 4.49 (estimated) Volatilization from Water: Henry LC: 4.71E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.34E+013 hours (9.751E+011 days) Half-Life from Model Lake : 2.553E+014 hours (1.064E+013 days) Removal In Wastewater Treatment: Total removal: 55.50 percent Total biodegradation: 0.52 percent Total sludge adsorption: 54.98 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 1.18e-006 0.348 1000 Water 10 900 1000 Soil 82.6 1.8e+003 1000 Sediment 7.36 8.1e+003 0 Persistence Time: 1.99e+003 hr
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