Bis(4-chlorophenyl)acetic acid
c1cc(ccc1C(c2ccc(cc2)Cl)C(=O)O)Cl
InChI=1S/C14H10Cl2O2/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8,13H,(H,17,18)
YIOCIFXUGBYCJR-UHFFFAOYSA-N
CSID:6474, http://www.chemspider.com/Chemical-Structure.6474.html (accessed 09:16, Apr 18, 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) = 4.35 Log Kow (Exper. database match) = 4.48 Exper. Ref: Hansch,C et al. (1995) Log Kow (Exper. database match) = 4.64 Exper. Ref: JAFVERT,CT ET AL. (1990) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 395.09 (Adapted Stein & Brown method) Melting Pt (deg C): 145.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.76E-007 (Modified Grain method) MP (exp database): 167-169 deg C Subcooled liquid VP: 1.09E-005 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): 4.272 log Kow used: 4.64 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.3734 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 : 1.96E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.256E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.64 (exp database) Log Kaw used: -7.096 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.736 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3762 Biowin2 (Non-Linear Model) : 0.0220 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4544 (weeks-months) Biowin4 (Primary Survey Model) : 3.4285 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1252 Biowin6 (MITI Non-Linear Model): 0.0248 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6265 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): 0.00145 Pa (1.09E-005 mm Hg) Log Koa (Koawin est ): 11.736 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00206 Octanol/air (Koa) model: 0.134 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0694 Mackay model : 0.142 Octanol/air (Koa) model: 0.914 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 5.2762 E-12 cm3/molecule-sec Half-Life = 2.027 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.327 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.106 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2704 Log Koc: 3.432 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: 4.64 (expkow database) Volatilization from Water: Henry LC: 1.96E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.009E+005 hours (2.087E+004 days) Half-Life from Model Lake : 5.464E+006 hours (2.277E+005 days) Removal In Wastewater Treatment: Total removal: 63.14 percent Total biodegradation: 0.57 percent Total sludge adsorption: 62.57 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 0.0148 48.6 1000 Water 9.66 900 1000 Soil 80.4 1.8e+003 1000 Sediment 9.95 8.1e+003 0 Persistence Time: 2.02e+003 hr
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