3,9-Dihydroxy-2-(3-methyl-2-buten-1-yl)-6H-[1]benzofuro[3,2-c]chromen-6-one
CC(=CCc1cc2c(cc1O)oc(=O)c3c2oc4c3ccc(c4)O)C
InChI=1S/C20H16O5/c1-10(2)3-4-11-7-14-17(9-15(11)22)25-20(23)18-13-6-5-12(21)8-16(13)24-19(14)18/h3,5-9,21-22H,4H2,1-2H3
YABIJLLNNFURIJ-UHFFFAOYSA-N
CSID:4445118, http://www.chemspider.com/Chemical-Structure.4445118.html (accessed 13:27, Mar 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) = 3.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 526.33 (Adapted Stein & Brown method) Melting Pt (deg C): 224.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.01E-013 (Modified Grain method) Subcooled liquid VP: 9.72E-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): 14.36 log Kow used: 3.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11.925 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Phenols Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.87E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.160E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.86 (KowWin est) Log Kaw used: -13.117 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.977 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1798 Biowin2 (Non-Linear Model) : 0.9990 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5759 (weeks-months) Biowin4 (Primary Survey Model) : 3.6794 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3713 Biowin6 (MITI Non-Linear Model): 0.1307 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5158 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): 1.3E-008 Pa (9.72E-011 mm Hg) Log Koa (Koawin est ): 16.977 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 231 Octanol/air (Koa) model: 2.33E+004 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 = 326.8860 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.559 Min Ozone Reaction: OVERALL Ozone Rate Constant = 169.000000 E-17 cm3/molecule-sec Half-Life = 0.007 Days (at 7E11 mol/cm3) Half-Life = 9.765 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 : 6.926E+004 Log Koc: 4.841 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 = 2.273 (BCF = 187.4) log Kow used: 3.86 (estimated) Volatilization from Water: Henry LC: 1.87E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.742E+011 hours (2.393E+010 days) Half-Life from Model Lake : 6.264E+012 hours (2.61E+011 days) Removal In Wastewater Treatment: Total removal: 24.11 percent Total biodegradation: 0.27 percent Total sludge adsorption: 23.83 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 0.000179 0.135 1000 Water 11.3 900 1000 Soil 86.8 1.8e+003 1000 Sediment 1.92 8.1e+003 0 Persistence Time: 1.83e+003 hr
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