6-(8-Hydroxy-3-methyl-1,4-dioxo-1,4-dihydro-2-naphthalenyl)hexanoic acid
CC1=C(C(=O)C2=C(C1=O)C=CC=C2O)CCCCCC(=O)O
InChI=1S/C17H18O5/c1-10-11(6-3-2-4-9-14(19)20)17(22)15-12(16(10)21)7-5-8-13(15)18/h5,7-8,18H,2-4,6,9H2,1H3,(H,19,20)
LFIAVEOALIPIMK-UHFFFAOYSA-N
CSID:9027173, http://www.chemspider.com/Chemical-Structure.9027173.html (accessed 01:45, May 30, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 491.20 (Adapted Stein & Brown method) Melting Pt (deg C): 208.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.03E-011 (Modified Grain method) Subcooled liquid VP: 6.21E-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): 25.3 log Kow used: 4.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 250.03 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols-acid Quinone/Hydroquinone-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.46E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.105E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.27 (KowWin est) Log Kaw used: -12.224 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.494 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8058 Biowin2 (Non-Linear Model) : 0.3455 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9071 (weeks ) Biowin4 (Primary Survey Model) : 3.7924 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5657 Biowin6 (MITI Non-Linear Model): 0.4049 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0839 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): 8.28E-007 Pa (6.21E-009 mm Hg) Log Koa (Koawin est ): 16.494 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.62 Octanol/air (Koa) model: 7.66E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.992 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 33.3262 E-12 cm3/molecule-sec Half-Life = 0.321 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.851 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 83.73 Log Koc: 1.923 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 = 0.500 (BCF = 3.162) log Kow used: 4.27 (estimated) Volatilization from Water: Henry LC: 1.46E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.973E+010 hours (2.905E+009 days) Half-Life from Model Lake : 7.607E+011 hours (3.169E+010 days) Removal In Wastewater Treatment: Total removal: 43.65 percent Total biodegradation: 0.43 percent Total sludge adsorption: 43.22 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 4.85e-005 2.51 1000 Water 15.3 360 1000 Soil 81.2 720 1000 Sediment 3.51 3.24e+003 0 Persistence Time: 809 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight