4-Methyl-1,2-benzoquinone
CC1=CC(=O)C(=O)C=C1
InChI=1S/C7H6O2/c1-5-2-3-6(8)7(9)4-5/h2-4H,1H3
GYEMOVUSSDZYLQ-UHFFFAOYSA-N
CSID:109795, http://www.chemspider.com/Chemical-Structure.109795.html (accessed 14:49, Apr 16, 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) = 1.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 235.14 (Adapted Stein & Brown method) Melting Pt (deg C): 40.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0642 (Modified Grain method) Subcooled liquid VP: 0.0889 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): 9116 log Kow used: 1.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3600.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.30E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.132E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.21 (KowWin est) Log Kaw used: -5.755 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.965 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6894 Biowin2 (Non-Linear Model) : 0.7815 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9293 (weeks ) Biowin4 (Primary Survey Model) : 3.6715 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3678 Biowin6 (MITI Non-Linear Model): 0.2901 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5359 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): 11.9 Pa (0.0889 mm Hg) Log Koa (Koawin est ): 6.965 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.53E-007 Octanol/air (Koa) model: 2.26E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 9.14E-006 Mackay model : 2.02E-005 Octanol/air (Koa) model: 0.000181 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 23.4110 E-12 cm3/molecule-sec Half-Life = 0.457 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.483 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.265000 E-17 cm3/molecule-sec Half-Life = 0.218 Days (at 7E11 mol/cm3) Half-Life = 5.224 Hrs Fraction sorbed to airborne particulates (phi): 1.47E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.857 Log Koc: 0.456 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 = 0.232 (BCF = 1.707) log Kow used: 1.21 (estimated) Volatilization from Water: Henry LC: 4.3E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.505E+004 hours (627 days) Half-Life from Model Lake : 1.642E+005 hours (6844 days) Removal In Wastewater Treatment: Total removal: 1.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.82 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 0.307 3.54 1000 Water 38.7 360 1000 Soil 60.9 720 1000 Sediment 0.0818 3.24e+003 0 Persistence Time: 425 hr
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