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4-[5,7-Dimethoxy-6-(3-methyl-2-buten-1-yl)-3,4-dihydro-2H-chromen-3-yl]-2-(3-methyl-2-buten-1-yl)-1,3-benzenediol
CC(=CCc1c(ccc(c1O)C2Cc3c(cc(c(c3OC)CC=C(C)C)OC)OC2)O)C
InChI=1S/C27H34O5/c1-16(2)7-9-20-23(28)12-11-19(26(20)29)18-13-22-25(32-15-18)14-24(30-5)21(27(22)31-6)10-8-17(3)4/h7-8,11-12,14,18,28-29H,9-10,13,15H2,1-6H3
GDAAEAXMNLVRCZ-UHFFFAOYSA-N
CSID:4477945, http://www.chemspider.com/Chemical-Structure.4477945.html (accessed 08:22, Apr 23, 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) = 8.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 557.05 (Adapted Stein & Brown method) Melting Pt (deg C): 239.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.73E-014 (Modified Grain method) Subcooled liquid VP: 1.18E-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): 0.0003395 log Kow used: 8.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0039034 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.98E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.740E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.54 (KowWin est) Log Kaw used: -12.486 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.026 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3848 Biowin2 (Non-Linear Model) : 0.9995 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8690 (months ) Biowin4 (Primary Survey Model) : 3.2516 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0039 Biowin6 (MITI Non-Linear Model): 0.0107 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0541 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): 1.57E-009 Pa (1.18E-011 mm Hg) Log Koa (Koawin est ): 21.026 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.91E+003 Octanol/air (Koa) model: 2.61E+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 = 394.6595 E-12 cm3/molecule-sec Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.513 Min Ozone Reaction: OVERALL Ozone Rate Constant = 86.000000 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 19.189 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 : 2.827E+007 Log Koc: 7.451 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 = 2.698 (BCF = 499.2) log Kow used: 8.54 (estimated) Volatilization from Water: Henry LC: 7.98E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.536E+011 hours (6.402E+009 days) Half-Life from Model Lake : 1.676E+012 hours (6.984E+010 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.00106 0.214 1000 Water 1.27 1.44e+003 1000 Soil 36.1 2.88e+003 1000 Sediment 62.6 1.3e+004 0 Persistence Time: 5.37e+003 hr
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