3-Hydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one
c1ccc2c(c1)c(=O)c(c(o2)c3ccc(cc3)O)O
InChI=1S/C15H10O4/c16-10-7-5-9(6-8-10)15-14(18)13(17)11-3-1-2-4-12(11)19-15/h1-8,16,18H
GPGOCTLAUAHUQO-UHFFFAOYSA-N
CSID:600127, http://www.chemspider.com/Chemical-Structure.600127.html (accessed 23:13, Jun 9, 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) = 2.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 445.68 (Adapted Stein & Brown method) Melting Pt (deg C): 187.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.65E-010 (Modified Grain method) Subcooled liquid VP: 8.2E-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): 1261 log Kow used: 2.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 107.32 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Ketones Vinyl/Allyl Ethers Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.65E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.377E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.14 (KowWin est) Log Kaw used: -9.721 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.861 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0398 Biowin2 (Non-Linear Model) : 0.9616 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7731 (weeks ) Biowin4 (Primary Survey Model) : 3.7050 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5598 Biowin6 (MITI Non-Linear Model): 0.4491 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0723 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.09E-006 Pa (8.2E-009 mm Hg) Log Koa (Koawin est ): 11.861 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.74 Octanol/air (Koa) model: 0.178 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.99 Mackay model : 0.995 Octanol/air (Koa) model: 0.934 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 89.7157 E-12 cm3/molecule-sec Half-Life = 0.119 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.431 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 10.500000 E-17 cm3/molecule-sec Half-Life = 0.109 Days (at 7E11 mol/cm3) Half-Life = 2.619 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 122 Log Koc: 2.086 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 = 0.110 (BCF = 1.287) log Kow used: 2.14 (estimated) Volatilization from Water: Henry LC: 4.65E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.008E+008 hours (8.365E+006 days) Half-Life from Model Lake : 2.19E+009 hours (9.126E+007 days) Removal In Wastewater Treatment: Total removal: 2.40 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.30 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 0.011 1.37 1000 Water 22 360 1000 Soil 77.9 720 1000 Sediment 0.0914 3.24e+003 0 Persistence Time: 690 hr
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