7-Hydroxy-3-[3-hydroxy-4-methoxy-5-(3-methyl-2-buten-1-yl)phenyl]-4H-chromen-4-one
CC(=CCC1=C(C(=CC(=C1)C2=COC3=C(C2=O)C=CC(=C3)O)O)OC)C
InChI=1S/C21H20O5/c1-12(2)4-5-13-8-14(9-18(23)21(13)25-3)17-11-26-19-10-15(22)6-7-16(19)20(17)24/h4,6-11,22-23H,5H2,1-3H3
CEXYMYPXHMUTTJ-UHFFFAOYSA-N
CSID:9914342, http://www.chemspider.com/Chemical-Structure.9914342.html (accessed 12:00, Jun 4, 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) = 4.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 511.60 (Adapted Stein & Brown method) Melting Pt (deg C): 218.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.31E-012 (Modified Grain method) Subcooled liquid VP: 2.65E-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): 2.099 log Kow used: 4.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.1191 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.23E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.103E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.73 (KowWin est) Log Kaw used: -14.473 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.203 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1367 Biowin2 (Non-Linear Model) : 0.9884 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3196 (weeks-months) Biowin4 (Primary Survey Model) : 3.4822 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2994 Biowin6 (MITI Non-Linear Model): 0.0691 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0230 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): 3.53E-008 Pa (2.65E-010 mm Hg) Log Koa (Koawin est ): 19.203 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 84.9 Octanol/air (Koa) model: 3.92E+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 = 319.6306 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.094 Min Ozone Reaction: OVERALL Ozone Rate Constant = 53.500000 E-17 cm3/molecule-sec Half-Life = 0.021 Days (at 7E11 mol/cm3) Half-Life = 30.846 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 : 4.823E+004 Log Koc: 4.683 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 = 2.099 (BCF = 125.5) log Kow used: 4.73 (estimated) Volatilization from Water: Henry LC: 8.23E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.335E+013 hours (5.564E+011 days) Half-Life from Model Lake : 1.457E+014 hours (6.07E+012 days) Removal In Wastewater Treatment: Total removal: 67.35 percent Total biodegradation: 0.61 percent Total sludge adsorption: 66.74 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 2.59e-006 0.313 1000 Water 9.29 900 1000 Soil 79 1.8e+003 1000 Sediment 11.7 8.1e+003 0 Persistence Time: 2.08e+003 hr
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