7-Hydroxy-2-[4-hydroxy-3,5-bis(3-methyl-2-buten-1-yl)phenyl]-8-(3-methyl-2-buten-1-yl)-2,3-dihydro-4H-chromen-4-one
CC(=CCc1cc(cc(c1O)CC=C(C)C)C2CC(=O)c3ccc(c(c3O2)CC=C(C)C)O)C
InChI=1S/C30H36O4/c1-18(2)7-10-21-15-23(16-22(29(21)33)11-8-19(3)4)28-17-27(32)25-13-14-26(31)24(30(25)34-28)12-9-20(5)6/h7-9,13-16,28,31,33H,10-12,17H2,1-6H3
IORSRBKNYXPSDO-UHFFFAOYSA-N
CSID:3679933, http://www.chemspider.com/Chemical-Structure.3679933.html (accessed 04:13, Apr 19, 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) = 9.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 600.90 (Adapted Stein & Brown method) Melting Pt (deg C): 259.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.54E-015 (Modified Grain method) Subcooled liquid VP: 5.67E-013 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): 4.787e-005 log Kow used: 9.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0030611 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.01E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.950E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.37 (KowWin est) Log Kaw used: -12.384 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.754 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0626 Biowin2 (Non-Linear Model) : 0.8596 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9889 (months ) Biowin4 (Primary Survey Model) : 3.1119 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3200 Biowin6 (MITI Non-Linear Model): 0.0011 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7484 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): 7.56E-011 Pa (5.67E-013 mm Hg) Log Koa (Koawin est ): 21.754 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.97E+004 Octanol/air (Koa) model: 1.39E+009 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 = 511.6122 E-12 cm3/molecule-sec Half-Life = 0.021 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 15.053 Min Ozone Reaction: OVERALL Ozone Rate Constant = 129.000000 E-17 cm3/molecule-sec Half-Life = 0.009 Days (at 7E11 mol/cm3) Half-Life = 12.793 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 : 1.874E+007 Log Koc: 7.273 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 = 0.717 (BCF = 5.208) log Kow used: 9.37 (estimated) Volatilization from Water: Henry LC: 1.01E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.244E+011 hours (5.184E+009 days) Half-Life from Model Lake : 1.357E+012 hours (5.655E+010 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.00149 0.15 1000 Water 1.39 1.44e+003 1000 Soil 30 2.88e+003 1000 Sediment 68.6 1.3e+004 0 Persistence Time: 4.71e+003 hr
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