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2-Hydroxy-5-methoxy-3-tridecyl-1,4-benzoquinone
CCCCCCCCCCCCCC1=C(C(=O)C=C(C1=O)OC)O
InChI=1S/C20H32O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-19(22)17(21)15-18(24-2)20(16)23/h15,22H,3-14H2,1-2H3
FRAFMLCDGYVHNZ-UHFFFAOYSA-N
CSID:146828, http://www.chemspider.com/Chemical-Structure.146828.html (accessed 10:03, May 13, 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) = 5.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 472.51 (Adapted Stein & Brown method) Melting Pt (deg C): 192.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.25E-011 (Modified Grain method) Subcooled liquid VP: 1.28E-009 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): 0.1251 log Kow used: 5.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0026998 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Quinone/Hydroquinone Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.66E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.963E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.59 (KowWin est) Log Kaw used: -5.720 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.310 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5208 Biowin2 (Non-Linear Model) : 0.0414 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8603 (weeks ) Biowin4 (Primary Survey Model) : 3.7066 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7092 Biowin6 (MITI Non-Linear Model): 0.6450 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3107 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): 1.71E-007 Pa (1.28E-009 mm Hg) Log Koa (Koawin est ): 11.310 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 17.6 Octanol/air (Koa) model: 0.0501 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 0.8 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 44.8788 E-12 cm3/molecule-sec Half-Life = 0.238 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.860 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): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 33.04 Log Koc: 1.519 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 = 2.606 (BCF = 403.9) log Kow used: 5.59 (estimated) Volatilization from Water: Henry LC: 4.66E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.305E+004 hours (960.4 days) Half-Life from Model Lake : 2.516E+005 hours (1.048E+004 days) Removal In Wastewater Treatment: Total removal: 89.31 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.56 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 0.193 4.03 1000 Water 10.9 360 1000 Soil 47.9 720 1000 Sediment 40.9 3.24e+003 0 Persistence Time: 814 hr
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