4-Hydroxy-3-undecyl-1,2-naphthalenedione
CCCCCCCCCCCC1=C(c2ccccc2C(=O)C1=O)O
InChI=1S/C21H28O3/c1-2-3-4-5-6-7-8-9-10-15-18-19(22)16-13-11-12-14-17(16)20(23)21(18)24/h11-14,22H,2-10,15H2,1H3
KBZWEJYWYAGJAI-UHFFFAOYSA-N
CSID:142637, http://www.chemspider.com/Chemical-Structure.142637.html (accessed 00:53, Apr 19, 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) = 6.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 483.93 (Adapted Stein & Brown method) Melting Pt (deg C): 201.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.8E-012 (Modified Grain method) Subcooled liquid VP: 5.76E-010 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): 0.01637 log Kow used: 6.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00099741 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.24E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.059E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.68 (KowWin est) Log Kaw used: -8.878 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.558 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8583 Biowin2 (Non-Linear Model) : 0.7869 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9316 (weeks ) Biowin4 (Primary Survey Model) : 3.7724 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4236 Biowin6 (MITI Non-Linear Model): 0.2391 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4497 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): 7.68E-008 Pa (5.76E-010 mm Hg) Log Koa (Koawin est ): 15.558 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 39.1 Octanol/air (Koa) model: 887 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 54.0804 E-12 cm3/molecule-sec Half-Life = 0.198 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.373 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 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 : 805.4 Log Koc: 2.906 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 = 2.946 (BCF = 882.9) log Kow used: 6.68 (estimated) Volatilization from Water: Henry LC: 3.24E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.275E+007 hours (1.365E+006 days) Half-Life from Model Lake : 3.573E+008 hours (1.489E+007 days) Removal In Wastewater Treatment: Total removal: 93.64 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.86 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 0.0492 1.41 1000 Water 4.57 360 1000 Soil 32 720 1000 Sediment 63.4 3.24e+003 0 Persistence Time: 1.2e+003 hr
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