6-{3-[4-(3,3-Dimethyl-2-oxobutoxy)-3-methylphenyl]-3-pentanyl}-2-naphthoic acid
O=C(O)c2ccc1cc(ccc1c2)C(c3ccc(OCC(=O)C(C)(C)C)c(c3)C)(CC)CC CopyCopied
InChI=1S/C29H34O4/c1-7-29(8-2,24-12-11-20-16-22(27(31)32)10-9-21(20)17-24)23-13-14-25(19(3)15-23)33-18-26(30)28(4,5)6/h9-17H,7-8,18H2,1-6H3,(H,31,32) CopyCopied
OEURKJOTWWHDNG-UHFFFAOYSA-N CopyCopied
Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 8.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 574.75 (Adapted Stein & Brown method) Melting Pt (deg C): 247.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.28E-012 (Modified Grain method) Subcooled liquid VP: 3.35E-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): 0.0002025 log Kow used: 8.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.1848e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.13E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.714E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.07 (KowWin est) Log Kaw used: -10.060 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.130 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5373 Biowin2 (Non-Linear Model) : 0.1208 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7204 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8907 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4744 Biowin6 (MITI Non-Linear Model): 0.1003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3312 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): 4.47E-008 Pa (3.35E-010 mm Hg) Log Koa (Koawin est ): 18.130 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 67.2 Octanol/air (Koa) model: 3.31E+005 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 = 51.9374 E-12 cm3/molecule-sec Half-Life = 0.206 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.471 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 1.696E+005 Log Koc: 5.229 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 = 1.000 (BCF = 10) log Kow used: 8.07 (estimated) Volatilization from Water: Henry LC: 2.13E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.809E+008 hours (2.42E+007 days) Half-Life from Model Lake : 6.337E+009 hours (2.64E+008 days) Removal In Wastewater Treatment: Total removal: 94.02 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.24 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 0.00563 4.94 1000 Water 0.637 4.32e+003 1000 Soil 49.1 8.64e+003 1000 Sediment 50.3 3.89e+004 0 Persistence Time: 1.35e+004 hr
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