3,5-Dihydroxy-2-(8-hydroxy-2,2-dimethyl-2H-chromen-6-yl)-8,9,9-trimethyl-8,9-dihydro-4H-furo[2,3-h]chromen-4-one
CC1C(C2=C(O1)C=C(C3=C2OC(=C(C3=O)O)C4=CC5=C(C(=C4)O)OC(C=C5)(C)C)O)(C)C
InChI=1S/C25H24O7/c1-11-25(4,5)18-16(30-11)10-14(26)17-19(28)20(29)22(31-23(17)18)13-8-12-6-7-24(2,3)32-21(12)15(27)9-13/h6-11,26-27,29H,1-5H3
WYEJSRSJEMZHNA-UHFFFAOYSA-N
CSID:8496279, http://www.chemspider.com/Chemical-Structure.8496279.html (accessed 17:57, Mar 28, 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) = 5.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 616.93 (Adapted Stein & Brown method) Melting Pt (deg C): 267.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.4E-017 (Modified Grain method) Subcooled liquid VP: 4.29E-014 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): 0.06225 log Kow used: 5.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.038725 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 : 1.14E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.672E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.91 (KowWin est) Log Kaw used: -13.332 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.242 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9648 Biowin2 (Non-Linear Model) : 0.9303 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8863 (months ) Biowin4 (Primary Survey Model) : 3.3291 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5934 Biowin6 (MITI Non-Linear Model): 0.1082 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1878 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): 5.72E-012 Pa (4.29E-014 mm Hg) Log Koa (Koawin est ): 19.242 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.24E+005 Octanol/air (Koa) model: 4.29E+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 = 306.0896 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.160 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 : 3.123E+004 Log Koc: 4.495 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 = 3.008 (BCF = 1019) log Kow used: 5.91 (estimated) Volatilization from Water: Henry LC: 1.14E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.073E+012 hours (4.471E+010 days) Half-Life from Model Lake : 1.171E+013 hours (4.877E+011 days) Removal In Wastewater Treatment: Total removal: 91.73 percent Total biodegradation: 0.77 percent Total sludge adsorption: 90.96 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 0.00726 0.606 1000 Water 3.29 1.44e+003 1000 Soil 39.7 2.88e+003 1000 Sediment 57 1.3e+004 0 Persistence Time: 3.71e+003 hr
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