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3-Fluoro-2-methylbenzonitrile
Cc1c(cccc1F)C#N
InChI=1S/C8H6FN/c1-6-7(5-10)3-2-4-8(6)9/h2-4H,1H3
DMQFTNHJWVKVGE-UHFFFAOYSA-N
CSID:2059473, http://www.chemspider.com/Chemical-Structure.2059473.html (accessed 01:15, Aug 3, 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) = 2.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 206.77 (Adapted Stein & Brown method) Melting Pt (deg C): 15.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.257 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 530 log Kow used: 2.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 177.29 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.70E-005 atm-m3/mole Group Method: 1.34E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 8.622E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.29 (KowWin est) Log Kaw used: -2.562 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.852 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2349 Biowin2 (Non-Linear Model) : 0.0145 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3364 (weeks-months) Biowin4 (Primary Survey Model) : 3.5325 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4652 Biowin6 (MITI Non-Linear Model): 0.0114 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1780 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): 31.5 Pa (0.236 mm Hg) Log Koa (Koawin est ): 4.852 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.53E-008 Octanol/air (Koa) model: 1.75E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.44E-006 Mackay model : 7.63E-006 Octanol/air (Koa) model: 1.4E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.5279 E-12 cm3/molecule-sec Half-Life = 20.261 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 5.54E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 268.3 Log Koc: 2.429 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 = 1.062 (BCF = 11.52) log Kow used: 2.29 (estimated) Volatilization from Water: Henry LC: 0.000134 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 6.266 hours Half-Life from Model Lake : 165.8 hours (6.909 days) Removal In Wastewater Treatment: Total removal: 8.75 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.41 percent Total to Air: 6.25 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 7.76 486 1000 Water 23.5 900 1000 Soil 68.6 1.8e+003 1000 Sediment 0.135 8.1e+003 0 Persistence Time: 638 hr
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