2-Dodecyl-6-methoxy-1,4-benzoquinone
CCCCCCCCCCCCC1=CC(=O)C=C(C1=O)OC
InChI=1S/C19H30O3/c1-3-4-5-6-7-8-9-10-11-12-13-16-14-17(20)15-18(22-2)19(16)21/h14-15H,3-13H2,1-2H3
BCIBKWCJOCMBSI-UHFFFAOYSA-N
CSID:167812, http://www.chemspider.com/Chemical-Structure.167812.html (accessed 12:34, 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) = 5.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 409.91 (Adapted Stein & Brown method) Melting Pt (deg C): 151.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.03E-007 (Modified Grain method) Subcooled liquid VP: 1.16E-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): 0.0868 log Kow used: 5.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.16699 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 : 2.84E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.801E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.99 (KowWin est) Log Kaw used: -5.935 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.925 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3764 Biowin2 (Non-Linear Model) : 0.0212 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7667 (weeks ) Biowin4 (Primary Survey Model) : 3.6205 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5942 Biowin6 (MITI Non-Linear Model): 0.5147 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5430 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): 0.00155 Pa (1.16E-005 mm Hg) Log Koa (Koawin est ): 11.925 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00194 Octanol/air (Koa) model: 0.207 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0655 Mackay model : 0.134 Octanol/air (Koa) model: 0.943 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 40.4960 E-12 cm3/molecule-sec Half-Life = 0.264 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.169 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): 0.0999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 350.9 Log Koc: 2.545 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 = 2.910 (BCF = 812.8) log Kow used: 5.99 (estimated) Volatilization from Water: Henry LC: 2.84E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.609E+004 hours (1504 days) Half-Life from Model Lake : 3.939E+005 hours (1.641E+004 days) Removal In Wastewater Treatment: Total removal: 92.11 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.34 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 0.123 4.33 1000 Water 7.04 360 1000 Soil 42.3 720 1000 Sediment 50.5 3.24e+003 0 Persistence Time: 1.06e+003 hr
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