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4'-Octyl-4-biphenylcarboxylic acid
CCCCCCCCc1ccc(cc1)c2ccc(cc2)C(=O)O
InChI=1S/C21H26O2/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)19-13-15-20(16-14-19)21(22)23/h9-16H,2-8H2,1H3,(H,22,23)
HXBKPYIEQLLNBK-UHFFFAOYSA-N
CSID:1363518, http://www.chemspider.com/Chemical-Structure.1363518.html (accessed 23:37, Apr 25, 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) = 7.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 459.99 (Adapted Stein & Brown method) Melting Pt (deg C): 182.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.36E-009 (Modified Grain method) Subcooled liquid VP: 2.77E-007 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): 0.003293 log Kow used: 7.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00074279 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 : 6.68E-008 atm-m3/mole Group Method: 4.77E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.889E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.62 (KowWin est) Log Kaw used: -5.564 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.184 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9397 Biowin2 (Non-Linear Model) : 0.9690 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8245 (weeks ) Biowin4 (Primary Survey Model) : 3.6081 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4725 Biowin6 (MITI Non-Linear Model): 0.3639 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0249 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): 3.69E-005 Pa (2.77E-007 mm Hg) Log Koa (Koawin est ): 13.184 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0812 Octanol/air (Koa) model: 3.75 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.746 Mackay model : 0.867 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 15.4313 E-12 cm3/molecule-sec Half-Life = 0.693 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.318 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.806 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.743E+004 Log Koc: 4.829 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: 7.62 (estimated) Volatilization from Water: Henry LC: 4.77E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.163E+004 hours (901.2 days) Half-Life from Model Lake : 2.361E+005 hours (9837 days) Removal In Wastewater Treatment: Total removal: 93.99 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.21 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 0.277 16.6 1000 Water 3.54 360 1000 Soil 33.9 720 1000 Sediment 62.3 3.24e+003 0 Persistence Time: 1.39e+003 hr
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