3-(6-Hydroxy-2-isopropenyl-2,3-dihydro-1-benzofuran-5-yl)-7-chromanol
CC(=C)C1Cc2cc(c(cc2O1)O)C3Cc4ccc(cc4OC3)O
InChI=1S/C20H20O4/c1-11(2)18-7-13-6-16(17(22)9-20(13)24-18)14-5-12-3-4-15(21)8-19(12)23-10-14/h3-4,6,8-9,14,18,21-22H,1,5,7,10H2,2H3
QSBNBPUPUBDYQE-UHFFFAOYSA-N
CSID:160983, http://www.chemspider.com/Chemical-Structure.160983.html (accessed 05:55, Mar 29, 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) = 5.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 463.59 (Adapted Stein & Brown method) Melting Pt (deg C): 195.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.07E-010 (Modified Grain method) Subcooled liquid VP: 6.69E-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): 0.6618 log Kow used: 5.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.2783 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 : 1.07E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.901E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.51 (KowWin est) Log Kaw used: -12.359 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.869 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2526 Biowin2 (Non-Linear Model) : 0.9984 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2543 (weeks-months) Biowin4 (Primary Survey Model) : 3.4078 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2309 Biowin6 (MITI Non-Linear Model): 0.0817 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2443 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): 8.92E-007 Pa (6.69E-009 mm Hg) Log Koa (Koawin est ): 17.869 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.36 Octanol/air (Koa) model: 1.82E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.992 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 278.3753 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.664 Min Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.859E+005 Log Koc: 5.456 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 = 3.542 (BCF = 3484) log Kow used: 5.51 (estimated) Volatilization from Water: Henry LC: 1.07E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.855E+010 hours (4.106E+009 days) Half-Life from Model Lake : 1.075E+012 hours (4.48E+010 days) Removal In Wastewater Treatment: Total removal: 88.41 percent Total biodegradation: 0.75 percent Total sludge adsorption: 87.66 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 9.17e-006 0.886 1000 Water 5.4 900 1000 Soil 59.4 1.8e+003 1000 Sediment 35.2 8.1e+003 0 Persistence Time: 2.77e+003 hr
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