6,7-Dihydroxy-4-phenyl-2H-chromen-2-one
c1ccc(cc1)c2cc(=O)oc3c2cc(c(c3)O)O
InChI=1S/C15H10O4/c16-12-6-11-10(9-4-2-1-3-5-9)7-15(18)19-14(11)8-13(12)17/h1-8,16-17H
TZRNJQYCOSMOJS-UHFFFAOYSA-N
CSID:4478350, http://www.chemspider.com/Chemical-Structure.4478350.html (accessed 07:24, May 28, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 450.96 (Adapted Stein & Brown method) Melting Pt (deg C): 189.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.92E-010 (Modified Grain method) Subcooled liquid VP: 1.55E-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): 4337 log Kow used: 1.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4458.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.37E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.252E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.51 (KowWin est) Log Kaw used: -12.861 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.371 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1604 Biowin2 (Non-Linear Model) : 0.9992 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9123 (weeks ) Biowin4 (Primary Survey Model) : 3.7942 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4917 Biowin6 (MITI Non-Linear Model): 0.3725 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6460 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): 2.07E-006 Pa (1.55E-008 mm Hg) Log Koa (Koawin est ): 14.371 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.45 Octanol/air (Koa) model: 57.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.981 Mackay model : 0.991 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 54.7746 E-12 cm3/molecule-sec Half-Life = 0.195 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.343 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec Half-Life = 0.045 Days (at 7E11 mol/cm3) Half-Life = 1.091 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.509E+004 Log Koc: 4.179 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 = 0.466 (BCF = 2.924) log Kow used: 1.51 (estimated) Volatilization from Water: Henry LC: 3.37E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.77E+011 hours (1.154E+010 days) Half-Life from Model Lake : 3.022E+012 hours (1.259E+011 days) Removal In Wastewater Treatment: Total removal: 1.98 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.88 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 5.17e-006 0.885 1000 Water 29 360 1000 Soil 70.9 720 1000 Sediment 0.0692 3.24e+003 0 Persistence Time: 653 hr
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