4-Methyl-2H-chromen-2-one
Cc1cc(=O)oc2c1cccc2
InChI=1S/C10H8O2/c1-7-6-10(11)12-9-5-3-2-4-8(7)9/h2-6H,1H3
PSGQCCSGKGJLRL-UHFFFAOYSA-N
CSID:11340, http://www.chemspider.com/Chemical-Structure.11340.html (accessed 10:42, Jun 4, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 304.29 (Adapted Stein & Brown method) Melting Pt (deg C): 56.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000788 (Modified Grain method) Subcooled liquid VP: 0.00155 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): 1189 log Kow used: 2.06 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 621 mg/L (37 deg C) Exper. Ref: BEILSTEIN Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 359.52 mg/L Wat Sol (Exper. database match) = 621.00 Exper. Ref: BEILSTEIN ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.09E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.397E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.06 (KowWin est) Log Kaw used: -3.351 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.411 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8455 Biowin2 (Non-Linear Model) : 0.9919 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9854 (weeks ) Biowin4 (Primary Survey Model) : 3.8456 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6188 Biowin6 (MITI Non-Linear Model): 0.7061 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4731 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.207 Pa (0.00155 mm Hg) Log Koa (Koawin est ): 5.411 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.45E-005 Octanol/air (Koa) model: 6.32E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000524 Mackay model : 0.00116 Octanol/air (Koa) model: 5.06E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 32.4416 E-12 cm3/molecule-sec Half-Life = 0.330 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.956 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 Hrs Fraction sorbed to airborne particulates (phi): 0.000842 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 241.6 Log Koc: 2.383 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 = 0.886 (BCF = 7.696) log Kow used: 2.06 (estimated) Volatilization from Water: Henry LC: 1.09E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 69.27 hours (2.886 days) Half-Life from Model Lake : 861.8 hours (35.91 days) Removal In Wastewater Treatment: Total removal: 2.90 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.20 percent Total to Air: 0.60 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.204 1.61 1000 Water 31.2 360 1000 Soil 68.5 720 1000 Sediment 0.118 3.24e+003 0 Persistence Time: 405 hr
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