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9,9-Dihexyl-9H-fluorene-2,7-dicarboxylic acid
CCCCCCC1(c2cc(ccc2-c3c1cc(cc3)C(=O)O)C(=O)O)CCCCCC
InChI=1S/C27H34O4/c1-3-5-7-9-15-27(16-10-8-6-4-2)23-17-19(25(28)29)11-13-21(23)22-14-12-20(26(30)31)18-24(22)27/h11-14,17-18H,3-10,15-16H2,1-2H3,(H,28,29)(H,30,31)
NEXBMIFOQHWNDE-UHFFFAOYSA-N
CSID:16118727, http://www.chemspider.com/Chemical-Structure.16118727.html (accessed 22:09, May 17, 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) = 9.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 594.17 (Adapted Stein & Brown method) Melting Pt (deg C): 256.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.11E-013 (Modified Grain method) Subcooled liquid VP: 1.05E-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): 2.055e-006 log Kow used: 9.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.3923e-006 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 : 2.03E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.415E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.28 (KowWin est) Log Kaw used: -10.081 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.361 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9330 Biowin2 (Non-Linear Model) : 0.9785 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8256 (weeks ) Biowin4 (Primary Survey Model) : 3.6383 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8208 Biowin6 (MITI Non-Linear Model): 0.6615 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0743 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): 1.4E-008 Pa (1.05E-010 mm Hg) Log Koa (Koawin est ): 19.361 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 214 Octanol/air (Koa) model: 5.64E+006 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 = 17.9859 E-12 cm3/molecule-sec Half-Life = 0.595 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.136 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 : 6.552E+006 Log Koc: 6.816 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: 9.28 (estimated) Volatilization from Water: Henry LC: 2.03E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.929E+008 hours (2.47E+007 days) Half-Life from Model Lake : 6.468E+009 hours (2.695E+008 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.131 14.3 1000 Water 3.29 360 1000 Soil 36.6 720 1000 Sediment 59.9 3.24e+003 0 Persistence Time: 1.5e+003 hr
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