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4-Cyanophenyl 4-cyanobenzoate
c1cc(ccc1C#N)C(=O)Oc2ccc(cc2)C#N
InChI=1S/C15H8N2O2/c16-9-11-1-5-13(6-2-11)15(18)19-14-7-3-12(10-17)4-8-14/h1-8H
RFPNATHQSJSGFD-UHFFFAOYSA-N
CSID:1849825, http://www.chemspider.com/Chemical-Structure.1849825.html (accessed 17:38, May 16, 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) = 2.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 402.00 (Adapted Stein & Brown method) Melting Pt (deg C): 149.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4E-007 (Modified Grain method) Subcooled liquid VP: 7.43E-006 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): 195.9 log Kow used: 2.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.0311 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.20E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.669E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.14 (KowWin est) Log Kaw used: -7.309 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.449 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4175 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6260 (weeks-months) Biowin4 (Primary Survey Model) : 3.5881 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5264 Biowin6 (MITI Non-Linear Model): 0.3174 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2445 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): 0.000991 Pa (7.43E-006 mm Hg) Log Koa (Koawin est ): 9.449 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00303 Octanol/air (Koa) model: 0.00069 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0986 Mackay model : 0.195 Octanol/air (Koa) model: 0.0523 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.5877 E-12 cm3/molecule-sec Half-Life = 18.198 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.147 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3139 Log Koc: 3.497 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.030E+001 L/mol-sec Kb Half-Life at pH 8: 2.132 hours Kb Half-Life at pH 7: 21.320 hours Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.947 (BCF = 8.85) log Kow used: 2.14 (estimated) Volatilization from Water: Henry LC: 1.2E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.687E+005 hours (3.203E+004 days) Half-Life from Model Lake : 8.386E+006 hours (3.494E+005 days) Removal In Wastewater Treatment: Total removal: 2.40 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.30 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 0.0124 437 1000 Water 20.7 900 1000 Soil 79.2 1.8e+003 1000 Sediment 0.0952 8.1e+003 0 Persistence Time: 1.49e+003 hr
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