4,6,6-Trimethyl-2-oxo-5,6-dihydro-2H-pyran-3-carbonitrile
CC1=C(C(=O)OC(C1)(C)C)C#N
InChI=1S/C9H11NO2/c1-6-4-9(2,3)12-8(11)7(6)5-10/h4H2,1-3H3
ZOXMUJGZDRCBIV-UHFFFAOYSA-N
CSID:497348, http://www.chemspider.com/Chemical-Structure.497348.html (accessed 15:08, Apr 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) = 1.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 318.81 (Adapted Stein & Brown method) Melting Pt (deg C): 80.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000209 (Modified Grain method) Subcooled liquid VP: 0.000715 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): 1552 log Kow used: 1.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17705 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 : 3.93E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.927E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.59 (KowWin est) Log Kaw used: -4.794 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.384 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9662 Biowin2 (Non-Linear Model) : 0.9995 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6798 (weeks-months) Biowin4 (Primary Survey Model) : 3.6197 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7247 Biowin6 (MITI Non-Linear Model): 0.7560 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3150 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): 0.0953 Pa (0.000715 mm Hg) Log Koa (Koawin est ): 6.384 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.15E-005 Octanol/air (Koa) model: 5.94E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00114 Mackay model : 0.00251 Octanol/air (Koa) model: 4.75E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.7794 E-12 cm3/molecule-sec Half-Life = 1.375 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.499 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 : 31.31 Log Koc: 1.496 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 = 0.522 (BCF = 3.327) log Kow used: 1.59 (estimated) Volatilization from Water: Henry LC: 3.93E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1916 hours (79.84 days) Half-Life from Model Lake : 2.101E+004 hours (875.4 days) Removal In Wastewater Treatment: Total removal: 2.02 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.91 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.01 22.9 1000 Water 37.9 900 1000 Soil 61 1.8e+003 1000 Sediment 0.101 8.1e+003 0 Persistence Time: 762 hr
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