5,5',7-Trihydroxy-2',2'-dimethyl-2'H,4H-3,8'-bichromen-4-one
O=C3c4c(O)cc(O)cc4O\C=C3\c2ccc(O)c\1c2OC(/C=C/1)(C)C
InChI=1S/C20H16O6/c1-20(2)6-5-12-14(22)4-3-11(19(12)26-20)13-9-25-16-8-10(21)7-15(23)17(16)18(13)24/h3-9,21-23H,1-2H3
RIDRQWKYWXHAOD-UHFFFAOYSA-N
CSID:8558791, http://www.chemspider.com/Chemical-Structure.8558791.html (accessed 01:58, Mar 29, 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) = 4.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 535.54 (Adapted Stein & Brown method) Melting Pt (deg C): 229.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.32E-013 (Modified Grain method) Subcooled liquid VP: 5.18E-011 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): 3.225 log Kow used: 4.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.7224 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 : 1.43E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.773E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.51 (KowWin est) Log Kaw used: -16.233 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.743 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0140 Biowin2 (Non-Linear Model) : 0.9549 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2388 (months ) Biowin4 (Primary Survey Model) : 3.4370 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4847 Biowin6 (MITI Non-Linear Model): 0.1547 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0533 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): 6.91E-009 Pa (5.18E-011 mm Hg) Log Koa (Koawin est ): 20.743 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 434 Octanol/air (Koa) model: 1.36E+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 = 288.1870 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.723 Min Ozone Reaction: OVERALL Ozone Rate Constant = 12.600000 E-17 cm3/molecule-sec Half-Life = 0.091 Days (at 7E11 mol/cm3) Half-Life = 2.183 Hrs 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 : 4.086E+004 Log Koc: 4.611 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 = 1.931 (BCF = 85.27) log Kow used: 4.51 (estimated) Volatilization from Water: Henry LC: 1.43E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.685E+014 hours (3.202E+013 days) Half-Life from Model Lake : 8.384E+015 hours (3.493E+014 days) Removal In Wastewater Treatment: Total removal: 56.55 percent Total biodegradation: 0.53 percent Total sludge adsorption: 56.03 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 1.63e-007 0.633 1000 Water 7.65 1.44e+003 1000 Soil 84.6 2.88e+003 1000 Sediment 7.73 1.3e+004 0 Persistence Time: 3.1e+003 hr
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