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2-[2-(3-Methyl-2-buten-1-yl)phenyl]-4H-chromen-4-one
C/C(C)=C\Cc3ccccc3C\1=C\C(=O)c2ccccc2O/1
InChI=1S/C20H18O2/c1-14(2)11-12-15-7-3-4-8-16(15)20-13-18(21)17-9-5-6-10-19(17)22-20/h3-11,13H,12H2,1-2H3
CKNJWKUUCJVWQH-UHFFFAOYSA-N
Date of deprecation: 11:53, May 7, 2024 Reason for deprecation: Deprecate record:
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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) = 5.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 418.27 (Adapted Stein & Brown method) Melting Pt (deg C): 154.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.41E-007 (Modified Grain method) Subcooled liquid VP: 2.98E-006 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): 0.138 log Kow used: 5.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.033251 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.29E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.904E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.86 (KowWin est) Log Kaw used: -5.278 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.138 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8027 Biowin2 (Non-Linear Model) : 0.7787 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4021 (weeks-months) Biowin4 (Primary Survey Model) : 3.4152 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1845 Biowin6 (MITI Non-Linear Model): 0.0591 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5692 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): 0.000397 Pa (2.98E-006 mm Hg) Log Koa (Koawin est ): 11.138 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00755 Octanol/air (Koa) model: 0.0337 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.214 Mackay model : 0.377 Octanol/air (Koa) model: 0.73 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 142.6790 E-12 cm3/molecule-sec Half-Life = 0.075 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.900 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 53.500000 E-17 cm3/molecule-sec Half-Life = 0.021 Days (at 7E11 mol/cm3) Half-Life = 30.846 Min Fraction sorbed to airborne particulates (phi): 0.295 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.479E+004 Log Koc: 4.394 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 = 2.973 (BCF = 939.7) log Kow used: 5.86 (estimated) Volatilization from Water: Henry LC: 1.29E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7736 hours (322.3 days) Half-Life from Model Lake : 8.453E+004 hours (3522 days) Removal In Wastewater Treatment: Total removal: 91.45 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.69 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 0.0082 0.4 1000 Water 4.78 900 1000 Soil 38 1.8e+003 1000 Sediment 57.2 8.1e+003 0 Persistence Time: 2.3e+003 hr
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