6-Methyl-1,4-naphthoquinone
Cc1ccc2c(c1)C(=O)C=CC2=O
InChI=1S/C11H8O2/c1-7-2-3-8-9(6-7)11(13)5-4-10(8)12/h2-6H,1H3
OPKFWRVRCVCMJH-UHFFFAOYSA-N
CSID:520720, http://www.chemspider.com/Chemical-Structure.520720.html (accessed 15:53, Mar 29, 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) = 2.21 Log Kow (Exper. database match) = 2.10 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 315.38 (Adapted Stein & Brown method) Melting Pt (deg C): 96.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000175 (Modified Grain method) Subcooled liquid VP: 0.000859 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): 966.2 log Kow used: 2.10 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 100 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Quinone/Hydroquinone Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.17E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.103E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.10 (exp database) Log Kaw used: -7.052 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.152 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7339 Biowin2 (Non-Linear Model) : 0.5584 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6989 (weeks-months) Biowin4 (Primary Survey Model) : 3.4863 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5139 Biowin6 (MITI Non-Linear Model): 0.4866 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7528 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): 0.115 Pa (0.000859 mm Hg) Log Koa (Koawin est ): 9.152 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.62E-005 Octanol/air (Koa) model: 0.000348 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000945 Mackay model : 0.00209 Octanol/air (Koa) model: 0.0271 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.3479 E-12 cm3/molecule-sec Half-Life = 2.460 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.521 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.00152 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 26 Log Koc: 1.415 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 = 0.077 (BCF = 1.194) log Kow used: 2.10 (expkow database) Volatilization from Water: Henry LC: 2.17E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.54E+005 hours (1.475E+004 days) Half-Life from Model Lake : 3.862E+006 hours (1.609E+005 days) Removal In Wastewater Treatment: Total removal: 2.35 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.25 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 0.0199 42.9 1000 Water 21.4 900 1000 Soil 78.5 1.8e+003 1000 Sediment 0.0934 8.1e+003 0 Persistence Time: 1.46e+003 hr
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