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4'-Cyano-4-biphenylyl 4-heptylbenzoate
CCCCCCCc1ccc(cc1)C(=O)Oc2ccc(cc2)c3ccc(cc3)C#N
InChI=1S/C27H27NO2/c1-2-3-4-5-6-7-21-8-14-25(15-9-21)27(29)30-26-18-16-24(17-19-26)23-12-10-22(20-28)11-13-23/h8-19H,2-7H2,1H3
XSQVYEWBLVGAAQ-UHFFFAOYSA-N
CSID:529434, http://www.chemspider.com/Chemical-Structure.529434.html (accessed 14:57, Apr 26, 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) = 7.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 534.67 (Adapted Stein & Brown method) Melting Pt (deg C): 227.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.39E-011 (Modified Grain method) Subcooled liquid VP: 3.6E-009 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): 0.0003409 log Kow used: 7.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.5717e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.75E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.667E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.85 (KowWin est) Log Kaw used: -5.629 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.479 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2026 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6020 (weeks-months) Biowin4 (Primary Survey Model) : 3.6385 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2353 Biowin6 (MITI Non-Linear Model): 0.0581 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5264 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): 4.8E-007 Pa (3.6E-009 mm Hg) Log Koa (Koawin est ): 13.479 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.25 Octanol/air (Koa) model: 7.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 14.9651 E-12 cm3/molecule-sec Half-Life = 0.715 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.577 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.53E+006 Log Koc: 6.403 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.920E-001 L/mol-sec Kb Half-Life at pH 8: 41.791 days Kb Half-Life at pH 7: 1.144 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.646 (BCF = 4424) log Kow used: 7.85 (estimated) Volatilization from Water: Henry LC: 5.75E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.03E+004 hours (846 days) Half-Life from Model Lake : 2.217E+005 hours (9236 days) Removal In Wastewater Treatment: Total removal: 94.01 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.23 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 0.12 17.2 1000 Water 1.79 900 1000 Soil 33.4 1.8e+003 1000 Sediment 64.7 8.1e+003 0 Persistence Time: 3.46e+003 hr
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