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(3-Methoxyphenyl)(pentachlorophenyl)acetonitrile
Clc1c(c(Cl)c(Cl)c(Cl)c1Cl)C(C#N)c2cccc(OC)c2
InChI=1S/C15H8Cl5NO/c1-22-8-4-2-3-7(5-8)9(6-21)10-11(16)13(18)15(20)14(19)12(10)17/h2-5,9H,1H3
NWEAEYVTSACIFI-UHFFFAOYSA-N
CSID:8425588, http://www.chemspider.com/Chemical-Structure.8425588.html (accessed 03:40, Jul 6, 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) = 6.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 450.55 (Adapted Stein & Brown method) Melting Pt (deg C): 186.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.74E-009 (Modified Grain method) Subcooled liquid VP: 4.76E-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): 0.004988 log Kow used: 6.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0079211 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.63E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.016E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.50 (KowWin est) Log Kaw used: -6.969 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.469 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0861 Biowin2 (Non-Linear Model) : 0.0030 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1517 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4623 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1432 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4255 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): 6.35E-005 Pa (4.76E-007 mm Hg) Log Koa (Koawin est ): 13.469 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0473 Octanol/air (Koa) model: 7.23 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.631 Mackay model : 0.791 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 52.2854 E-12 cm3/molecule-sec Half-Life = 0.205 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.455 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.711 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.266E+004 Log Koc: 4.797 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 = 4.305 (BCF = 2.018e+004) log Kow used: 6.50 (estimated) Volatilization from Water: Henry LC: 2.63E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.427E+005 hours (1.845E+004 days) Half-Life from Model Lake : 4.83E+006 hours (2.012E+005 days) Removal In Wastewater Treatment: Total removal: 93.43 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.66 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 0.00577 4.91 1000 Water 0.87 4.32e+003 1000 Soil 52 8.64e+003 1000 Sediment 47.1 3.89e+004 0 Persistence Time: 1.28e+004 hr
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