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Ethyl 2-cyano-3-isobutyl-5-methyl-2-hexenoate
CCOC(=O)C(=C(CC(C)C)CC(C)C)C#N
InChI=1S/C14H23NO2/c1-6-17-14(16)13(9-15)12(7-10(2)3)8-11(4)5/h10-11H,6-8H2,1-5H3
NXFLNIMSYCMMTG-UHFFFAOYSA-N
CSID:212243, http://www.chemspider.com/Chemical-Structure.212243.html (accessed 20:28, 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) = 5.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 318.76 (Adapted Stein & Brown method) Melting Pt (deg C): 27.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000679 (Modified Grain method) Subcooled liquid VP: 0.000717 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): 0.5722 log Kow used: 5.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 100.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Allylic/Vinyl Nitriles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.68E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.706E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.18 (KowWin est) Log Kaw used: -3.823 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.003 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1157 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7325 (weeks-months) Biowin4 (Primary Survey Model) : 3.6691 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4704 Biowin6 (MITI Non-Linear Model): 0.3870 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3563 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): 0.0956 Pa (0.000717 mm Hg) Log Koa (Koawin est ): 9.003 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.14E-005 Octanol/air (Koa) model: 0.000247 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00113 Mackay model : 0.0025 Octanol/air (Koa) model: 0.0194 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 15.5608 E-12 cm3/molecule-sec Half-Life = 0.687 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.248 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.369687 E-17 cm3/molecule-sec Half-Life = 3.100 Days (at 7E11 mol/cm3) Half-Life = 74.398 Hrs Fraction sorbed to airborne particulates (phi): 0.00182 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 633.8 Log Koc: 2.802 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.954E-003 L/mol-sec Kb Half-Life at pH 8: 11.238 years Kb Half-Life at pH 7: 112.381 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.286 (BCF = 1933) log Kow used: 5.18 (estimated) Volatilization from Water: Henry LC: 3.68E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 246.7 hours (10.28 days) Half-Life from Model Lake : 2820 hours (117.5 days) Removal In Wastewater Treatment: Total removal: 82.66 percent Total biodegradation: 0.71 percent Total sludge adsorption: 81.92 percent Total to Air: 0.03 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.347 13.5 1000 Water 10 900 1000 Soil 56.1 1.8e+003 1000 Sediment 33.6 8.1e+003 0 Persistence Time: 1.56e+003 hr
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