2,3,5-Trimethyl-1,4-benzoquinone
CC1=CC(=O)C(=C(C1=O)C)C
InChI=1S/C9H10O2/c1-5-4-8(10)6(2)7(3)9(5)11/h4H,1-3H3
QIXDHVDGPXBRRD-UHFFFAOYSA-N
CSID:63474, http://www.chemspider.com/Chemical-Structure.63474.html (accessed 02:38, May 30, 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) = 1.89 Log Kow (Exper. database match) = 1.82 Exper. Ref: Rich,PR (1990) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 266.99 (Adapted Stein & Brown method) Melting Pt (deg C): 63.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00822 (Modified Grain method) Subcooled liquid VP: 0.0187 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): 2114 log Kow used: 1.82 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1676.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Quinone/Hydroquinone Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.69E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.684E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.82 (exp database) Log Kaw used: -6.717 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.537 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6897 Biowin2 (Non-Linear Model) : 0.4925 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8223 (weeks ) Biowin4 (Primary Survey Model) : 3.5866 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5083 Biowin6 (MITI Non-Linear Model): 0.4860 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2599 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): 2.49 Pa (0.0187 mm Hg) Log Koa (Koawin est ): 8.537 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.2E-006 Octanol/air (Koa) model: 8.45E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.35E-005 Mackay model : 9.62E-005 Octanol/air (Koa) model: 0.00672 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 24.5283 E-12 cm3/molecule-sec Half-Life = 0.436 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.233 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 8.531250 E-17 cm3/molecule-sec Half-Life = 0.134 Days (at 7E11 mol/cm3) Half-Life = 3.224 Hrs Fraction sorbed to airborne particulates (phi): 6.99E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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 = 0.701 (BCF = 5.028) log Kow used: 1.82 (expkow database) Volatilization from Water: Henry LC: 4.69E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.53E+005 hours (6374 days) Half-Life from Model Lake : 1.669E+006 hours (6.954E+004 days) Removal In Wastewater Treatment: Total removal: 2.11 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.02 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 0.0696 2.46 1000 Water 27.1 360 1000 Soil 72.7 720 1000 Sediment 0.0803 3.24e+003 0 Persistence Time: 590 hr
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