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4-(5-Butyl-1,3-dioxan-2-yl)benzonitrile
CCCCC1COC(OC1)c2ccc(cc2)C#N
InChI=1S/C15H19NO2/c1-2-3-4-13-10-17-15(18-11-13)14-7-5-12(9-16)6-8-14/h5-8,13,15H,2-4,10-11H2,1H3
ZCZHIMLDHBRGMF-UHFFFAOYSA-N
CSID:473294, http://www.chemspider.com/Chemical-Structure.473294.html (accessed 15:05, May 19, 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) = 3.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 357.39 (Adapted Stein & Brown method) Melting Pt (deg C): 111.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.23E-005 (Modified Grain method) Subcooled liquid VP: 8.81E-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): 22.6 log Kow used: 3.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11.033 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.17E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.757E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.26 (KowWin est) Log Kaw used: -5.533 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.793 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3515 Biowin2 (Non-Linear Model) : 0.3003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8557 (weeks ) Biowin4 (Primary Survey Model) : 3.6782 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2806 Biowin6 (MITI Non-Linear Model): 0.1050 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5470 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): 0.0117 Pa (8.81E-005 mm Hg) Log Koa (Koawin est ): 8.793 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000255 Octanol/air (Koa) model: 0.000152 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00914 Mackay model : 0.02 Octanol/air (Koa) model: 0.012 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 31.0860 E-12 cm3/molecule-sec Half-Life = 0.344 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.129 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0146 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 116.8 Log Koc: 2.068 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 = 1.807 (BCF = 64.14) log Kow used: 3.26 (estimated) Volatilization from Water: Henry LC: 7.17E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.279E+004 hours (533 days) Half-Life from Model Lake : 1.397E+005 hours (5820 days) Removal In Wastewater Treatment: Total removal: 8.62 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.47 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 0.466 8.26 1000 Water 21.6 360 1000 Soil 77.3 720 1000 Sediment 0.594 3.24e+003 0 Persistence Time: 551 hr
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