12-Methoxy-3,3-dimethyl-3H,7H-chromeno[6',5':4,5]furo[3,2-c]chromen-10-ol
CC1(C=CC2=C(O1)C=CC3=C2OC4=C3COC5=C4C(=CC(=C5)O)OC)C
InChI=1S/C21H18O5/c1-21(2)7-6-13-15(26-21)5-4-12-14-10-24-17-9-11(22)8-16(23-3)18(17)20(14)25-19(12)13/h4-9,22H,10H2,1-3H3
BKLGAGSBCOUJGV-UHFFFAOYSA-N
CSID:9784726, http://www.chemspider.com/Chemical-Structure.9784726.html (accessed 08:08, Sep 25, 2023)
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) = 5.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 495.76 (Adapted Stein & Brown method) Melting Pt (deg C): 210.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.97E-011 (Modified Grain method) Subcooled liquid VP: 4.66E-009 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): 0.03055 log Kow used: 5.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.11696 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.50E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.500E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.59 (KowWin est) Log Kaw used: -11.212 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.802 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9084 Biowin2 (Non-Linear Model) : 0.9814 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0948 (months ) Biowin4 (Primary Survey Model) : 3.4598 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3781 Biowin6 (MITI Non-Linear Model): 0.0943 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3418 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): 6.21E-007 Pa (4.66E-009 mm Hg) Log Koa (Koawin est ): 16.802 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.83 Octanol/air (Koa) model: 1.56E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 464.0190 E-12 cm3/molecule-sec Half-Life = 0.023 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.597 Min Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.232E+005 Log Koc: 5.965 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 = 3.605 (BCF = 4029) log Kow used: 5.59 (estimated) Volatilization from Water: Henry LC: 1.5E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.306E+009 hours (3.044E+008 days) Half-Life from Model Lake : 7.97E+010 hours (3.321E+009 days) Removal In Wastewater Treatment: Total removal: 89.31 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.56 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 0.00012 0.531 1000 Water 3.71 1.44e+003 1000 Soil 58.7 2.88e+003 1000 Sediment 37.6 1.3e+004 0 Persistence Time: 4.44e+003 hr
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