4-(Octyloxy)benzonitrile
CCCCCCCCOc1ccc(cc1)C#N
InChI=1S/C15H21NO/c1-2-3-4-5-6-7-12-17-15-10-8-14(13-16)9-11-15/h8-11H,2-7,12H2,1H3
GFNSBTARZPEIPN-UHFFFAOYSA-N
CSID:128064, http://www.chemspider.com/Chemical-Structure.128064.html (accessed 22:09, Mar 28, 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) = 5.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 337.95 (Adapted Stein & Brown method) Melting Pt (deg C): 97.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5E-005 (Modified Grain method) Subcooled liquid VP: 0.000254 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): 0.7781 log Kow used: 5.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.095986 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.24E-005 atm-m3/mole Group Method: 3.88E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.956E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.06 (KowWin est) Log Kaw used: -3.038 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.098 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1848 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8458 (weeks ) Biowin4 (Primary Survey Model) : 3.7950 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6700 Biowin6 (MITI Non-Linear Model): 0.7130 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4170 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.0339 Pa (0.000254 mm Hg) Log Koa (Koawin est ): 8.098 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.86E-005 Octanol/air (Koa) model: 3.08E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00319 Mackay model : 0.00704 Octanol/air (Koa) model: 0.00245 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 21.7940 E-12 cm3/molecule-sec Half-Life = 0.491 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.889 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00511 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5072 Log Koc: 3.705 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 = 2.195 (BCF = 156.7) log Kow used: 5.06 (estimated) Volatilization from Water: Henry LC: 0.000388 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3.847 hours Half-Life from Model Lake : 169.5 hours (7.063 days) Removal In Wastewater Treatment: Total removal: 80.53 percent Total biodegradation: 0.66 percent Total sludge adsorption: 77.30 percent Total to Air: 2.57 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.22 11.8 1000 Water 13.9 360 1000 Soil 66.9 720 1000 Sediment 18 3.24e+003 0 Persistence Time: 518 hr
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