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2-(Dodecyloxy)benzonitrile
CCCCCCCCCCCCOc1ccccc1C#N
InChI=1S/C19H29NO/c1-2-3-4-5-6-7-8-9-10-13-16-21-19-15-12-11-14-18(19)17-20/h11-12,14-15H,2-10,13,16H2,1H3
DDUJCCRSCBUHMI-UHFFFAOYSA-N
CSID:3882349, http://www.chemspider.com/Chemical-Structure.3882349.html (accessed 09:55, 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) = 7.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 384.58 (Adapted Stein & Brown method) Melting Pt (deg C): 126.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.92E-006 (Modified Grain method) Subcooled liquid VP: 1.96E-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): 0.00793 log Kow used: 7.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00084809 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.95E-005 atm-m3/mole Group Method: 1.54E-003 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 9.157E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.02 (KowWin est) Log Kaw used: -2.546 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.566 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1580 Biowin2 (Non-Linear Model) : 0.9995 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7218 (weeks-months) Biowin4 (Primary Survey Model) : 3.7140 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7007 Biowin6 (MITI Non-Linear Model): 0.7327 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5210 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): 0.00261 Pa (1.96E-005 mm Hg) Log Koa (Koawin est ): 9.566 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00115 Octanol/air (Koa) model: 0.000904 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0398 Mackay model : 0.0841 Octanol/air (Koa) model: 0.0674 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 27.4462 E-12 cm3/molecule-sec Half-Life = 0.390 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.676 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.062 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.991E+004 Log Koc: 4.778 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 = 3.278 (BCF = 1899) log Kow used: 7.02 (estimated) Volatilization from Water: Henry LC: 0.00154 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.375 hours Half-Life from Model Lake : 168.1 hours (7.003 days) Removal In Wastewater Treatment: Total removal: 93.87 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.98 percent Total to Air: 0.12 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.14 9.35 1000 Water 2.1 900 1000 Soil 30.1 1.8e+003 1000 Sediment 67.7 8.1e+003 0 Persistence Time: 2.92e+003 hr
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