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3-[3-(Decahydro-2-naphthalenyl)propyl]-4-hydroxy-1,2-naphthalenedione
c1ccc2c(c1)C(=C(C(=O)C2=O)CCCC3CCC4CCCCC4C3)O
InChI=1S/C23H28O3/c24-21-18-9-3-4-10-19(18)22(25)23(26)20(21)11-5-6-15-12-13-16-7-1-2-8-17(16)14-15/h3-4,9-10,15-17,24H,1-2,5-8,11-14H2
IFXSMZUKQQEJIZ-UHFFFAOYSA-N
CSID:190742, http://www.chemspider.com/Chemical-Structure.190742.html (accessed 15:23, Jun 16, 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) = 6.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 511.98 (Adapted Stein & Brown method) Melting Pt (deg C): 218.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.97E-013 (Modified Grain method) Subcooled liquid VP: 8.03E-011 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): 0.01569 log Kow used: 6.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0016163 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 : 1.11E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.060E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.54 (KowWin est) Log Kaw used: -9.343 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.883 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7385 Biowin2 (Non-Linear Model) : 0.2935 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5802 (weeks-months) Biowin4 (Primary Survey Model) : 3.4686 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1812 Biowin6 (MITI Non-Linear Model): 0.0264 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0566 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): 1.07E-008 Pa (8.03E-011 mm Hg) Log Koa (Koawin est ): 15.883 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 280 Octanol/air (Koa) model: 1.87E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 65.0076 E-12 cm3/molecule-sec Half-Life = 0.165 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.974 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2686 Log Koc: 3.429 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 = 4.332 (BCF = 2.15e+004) log Kow used: 6.54 (estimated) Volatilization from Water: Henry LC: 1.11E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.903E+007 hours (4.126E+006 days) Half-Life from Model Lake : 1.08E+009 hours (4.501E+007 days) Removal In Wastewater Treatment: Total removal: 93.49 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.71 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 0.0199 1.33 1000 Water 2.56 900 1000 Soil 31.6 1.8e+003 1000 Sediment 65.8 8.1e+003 0 Persistence Time: 2.93e+003 hr
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