6-Methyl-2H-chromen-2-one
Cc1ccc2c(c1)ccc(=O)o2
InChI=1S/C10H8O2/c1-7-2-4-9-8(6-7)3-5-10(11)12-9/h2-6H,1H3
FXFYOPQLGGEACP-UHFFFAOYSA-N
CSID:6825, http://www.chemspider.com/Chemical-Structure.6825.html (accessed 05:46, Apr 18, 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) = 2.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 305.52 (Adapted Stein & Brown method) Melting Pt (deg C): 57.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000512 (Modified Grain method) MP (exp database): 76.5 deg C BP (exp database): 304 deg C Subcooled liquid VP: 0.00158 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 Estimate from Fragments: Wat Sol (v1.01 est) = 224.71 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.67E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.075E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.06 (KowWin est) Log Kaw used: -3.504 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.564 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9001 Biowin2 (Non-Linear Model) : 0.9955 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9106 (weeks ) Biowin4 (Primary Survey Model) : 3.7771 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6579 Biowin6 (MITI Non-Linear Model): 0.7451 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2028 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): 0.211 Pa (0.00158 mm Hg) Log Koa (Koawin est ): 5.564 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.42E-005 Octanol/air (Koa) model: 8.99E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000514 Mackay model : 0.00114 Octanol/air (Koa) model: 7.2E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 14.9311 E-12 cm3/molecule-sec Half-Life = 0.716 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.596 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Fraction sorbed to airborne particulates (phi): 0.000826 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 236.7 Log Koc: 2.374 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: 7.67E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 97.9 hours (4.079 days) Half-Life from Model Lake : 1174 hours (48.92 days) Removal In Wastewater Treatment: Total removal: 2.72 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.20 percent Total to Air: 0.43 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.836 7.43 1000 Water 31 360 1000 Soil 68 720 1000 Sediment 0.117 3.24e+003 0 Persistence Time: 412 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight