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4-Isopropylbenzonitrile
CC(C)c1ccc(cc1)C#N
InChI=1S/C10H11N/c1-8(2)10-5-3-9(7-11)4-6-10/h3-6,8H,1-2H3
YFDJCWXBKWRDPW-UHFFFAOYSA-N
CSID:24493, http://www.chemspider.com/Chemical-Structure.24493.html (accessed 05:44, Jun 13, 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) = 3.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 237.48 (Adapted Stein & Brown method) Melting Pt (deg C): 21.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0529 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 119.5 log Kow used: 3.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 30.996 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.01E-004 atm-m3/mole Group Method: 1.02E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 8.458E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.00 (KowWin est) Log Kaw used: -2.384 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.384 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0401 Biowin2 (Non-Linear Model) : 0.9979 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7211 (weeks-months) Biowin4 (Primary Survey Model) : 3.5045 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3757 Biowin6 (MITI Non-Linear Model): 0.3429 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2139 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): 6.73 Pa (0.0505 mm Hg) Log Koa (Koawin est ): 5.384 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.46E-007 Octanol/air (Koa) model: 5.94E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.61E-005 Mackay model : 3.56E-005 Octanol/air (Koa) model: 4.75E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.0914 E-12 cm3/molecule-sec Half-Life = 3.460 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 41.519 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.59E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 484.7 Log Koc: 2.685 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 = 1.607 (BCF = 40.45) log Kow used: 3.00 (estimated) Volatilization from Water: Henry LC: 0.000102 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 8.147 hours Half-Life from Model Lake : 189.9 hours (7.913 days) Removal In Wastewater Treatment: Total removal: 10.29 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.41 percent Total to Air: 4.77 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.78 83 1000 Water 15.9 900 1000 Soil 81 1.8e+003 1000 Sediment 0.361 8.1e+003 0 Persistence Time: 906 hr
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