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7-Hydroxy-3-[4-(2-methyl-2-propanyl)phenoxy]-4H-chromen-4-one
CC(C)(C)c1ccc(cc1)Oc2coc3cc(ccc3c2=O)O
InChI=1S/C19H18O4/c1-19(2,3)12-4-7-14(8-5-12)23-17-11-22-16-10-13(20)6-9-15(16)18(17)21/h4-11,20H,1-3H3
DBSUQCMSFCRNFU-UHFFFAOYSA-N
CSID:4505870, http://www.chemspider.com/Chemical-Structure.4505870.html (accessed 19:19, Apr 26, 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) = 4.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 441.56 (Adapted Stein & Brown method) Melting Pt (deg C): 185.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.91E-009 (Modified Grain method) Subcooled liquid VP: 1.37E-007 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): 6.17 log Kow used: 4.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.7153 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.27E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.926E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.47 (KowWin est) Log Kaw used: -8.667 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.137 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8023 Biowin2 (Non-Linear Model) : 0.8618 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2189 (months ) Biowin4 (Primary Survey Model) : 3.4182 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4938 Biowin6 (MITI Non-Linear Model): 0.2424 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4335 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): 1.83E-005 Pa (1.37E-007 mm Hg) Log Koa (Koawin est ): 13.137 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.164 Octanol/air (Koa) model: 3.37 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.856 Mackay model : 0.929 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 231.0568 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.555 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 4.375000 E-17 cm3/molecule-sec Half-Life = 0.262 Days (at 7E11 mol/cm3) Half-Life = 6.287 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.893 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7155 Log Koc: 3.855 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 = 1.903 (BCF = 79.92) log Kow used: 4.47 (estimated) Volatilization from Water: Henry LC: 5.27E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.957E+007 hours (8.155E+005 days) Half-Life from Model Lake : 2.135E+008 hours (8.896E+006 days) Removal In Wastewater Treatment: Total removal: 54.44 percent Total biodegradation: 0.51 percent Total sludge adsorption: 53.93 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 0.00194 0.944 1000 Water 8.07 1.44e+003 1000 Soil 84.5 2.88e+003 1000 Sediment 7.43 1.3e+004 0 Persistence Time: 2.92e+003 hr
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