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6-Hydroxy-5-isopropyl-3,8-dimethyl-1,2-naphthalenedione
Cc1cc(c(c2c1C(=O)C(=O)C(=C2)C)C(C)C)O
InChI=1S/C15H16O3/c1-7(2)12-10-5-9(4)14(17)15(18)13(10)8(3)6-11(12)16/h5-7,16H,1-4H3
KAIIHLMDZDKJOC-UHFFFAOYSA-N
CSID:529013, http://www.chemspider.com/Chemical-Structure.529013.html (accessed 00:00, May 3, 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) = 4.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 391.15 (Adapted Stein & Brown method) Melting Pt (deg C): 154.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.42E-007 (Modified Grain method) Subcooled liquid VP: 3E-006 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): 26.02 log Kow used: 4.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 62.186 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.47E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.754E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.18 (KowWin est) Log Kaw used: -10.221 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.401 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8564 Biowin2 (Non-Linear Model) : 0.8324 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5660 (weeks-months) Biowin4 (Primary Survey Model) : 3.3979 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0969 Biowin6 (MITI Non-Linear Model): 0.0369 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0560 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): 0.0004 Pa (3E-006 mm Hg) Log Koa (Koawin est ): 14.401 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0075 Octanol/air (Koa) model: 61.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.213 Mackay model : 0.375 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 122.8321 E-12 cm3/molecule-sec Half-Life = 0.087 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.045 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 Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.294 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 455.6 Log Koc: 2.659 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 = 2.519 (BCF = 330.4) log Kow used: 4.18 (estimated) Volatilization from Water: Henry LC: 1.47E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.225E+008 hours (2.594E+007 days) Half-Life from Model Lake : 6.791E+009 hours (2.83E+008 days) Removal In Wastewater Treatment: Total removal: 38.89 percent Total biodegradation: 0.39 percent Total sludge adsorption: 38.50 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 1.39e-005 1.03 1000 Water 10.7 900 1000 Soil 85.5 1.8e+003 1000 Sediment 3.83 8.1e+003 0 Persistence Time: 1.91e+003 hr
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