2-Methoxy-6-nonyl-1,4-benzoquinone
CCCCCCCCCC1=CC(=O)C=C(C1=O)OC
InChI=1S/C16H24O3/c1-3-4-5-6-7-8-9-10-13-11-14(17)12-15(19-2)16(13)18/h11-12H,3-10H2,1-2H3
PJRTVHREUOBDFM-UHFFFAOYSA-N
CSID:116080, http://www.chemspider.com/Chemical-Structure.116080.html (accessed 11:48, 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) = 4.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 375.10 (Adapted Stein & Brown method) Melting Pt (deg C): 127.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7E-006 (Modified Grain method) Subcooled liquid VP: 7.39E-005 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): 2.747 log Kow used: 4.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.8831 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Quinone/Hydroquinone Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.21E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.864E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.51 (KowWin est) Log Kaw used: -6.306 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.816 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3964 Biowin2 (Non-Linear Model) : 0.0378 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8597 (weeks ) Biowin4 (Primary Survey Model) : 3.6812 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5711 Biowin6 (MITI Non-Linear Model): 0.4963 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6209 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): 0.00985 Pa (7.39E-005 mm Hg) Log Koa (Koawin est ): 10.816 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000304 Octanol/air (Koa) model: 0.0161 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0109 Mackay model : 0.0238 Octanol/air (Koa) model: 0.562 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 36.2569 E-12 cm3/molecule-sec Half-Life = 0.295 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.540 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.012500 E-17 cm3/molecule-sec Half-Life = 0.569 Days (at 7E11 mol/cm3) Half-Life = 13.667 Hrs Fraction sorbed to airborne particulates (phi): 0.0173 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 55.92 Log Koc: 1.748 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 = 1.776 (BCF = 59.64) log Kow used: 4.51 (estimated) Volatilization from Water: Henry LC: 1.21E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.868E+004 hours (3278 days) Half-Life from Model Lake : 8.584E+005 hours (3.577E+004 days) Removal In Wastewater Treatment: Total removal: 56.56 percent Total biodegradation: 0.53 percent Total sludge adsorption: 56.03 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 0.134 4.66 1000 Water 17.1 360 1000 Soil 76.1 720 1000 Sediment 6.68 3.24e+003 0 Persistence Time: 685 hr
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