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2-Methyl-2-propanyl isocyanoacetate
CC(C)(C)OC(=O)C[N+]#[C-]
InChI=1S/C7H11NO2/c1-7(2,3)10-6(9)5-8-4/h5H2,1-3H3
IQSYKHVFMYGJER-UHFFFAOYSA-N
CSID:2040153, http://www.chemspider.com/Chemical-Structure.2040153.html (accessed 05:30, Jun 1, 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) = 1.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 104.53 (Adapted Stein & Brown method) Melting Pt (deg C): -53.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 30.8 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2504 log Kow used: 1.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7880 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.14E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.285E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.78 (KowWin est) Log Kaw used: -2.058 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.838 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7253 Biowin2 (Non-Linear Model) : 0.9809 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7404 (weeks-months) Biowin4 (Primary Survey Model) : 3.6511 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7542 Biowin6 (MITI Non-Linear Model): 0.8561 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3465 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): 3.88E+003 Pa (29.1 mm Hg) Log Koa (Koawin est ): 3.838 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.73E-010 Octanol/air (Koa) model: 1.69E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.79E-008 Mackay model : 6.19E-008 Octanol/air (Koa) model: 1.35E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.7914 E-12 cm3/molecule-sec Half-Life = 13.516 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 4.49E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 26.14 Log Koc: 1.417 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.891E-002 L/mol-sec Kb Half-Life at pH 8: 206.149 days Kb Half-Life at pH 7: 5.644 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.670 (BCF = 4.676) log Kow used: 1.78 (estimated) Volatilization from Water: Henry LC: 0.000214 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.463 hours Half-Life from Model Lake : 148.3 hours (6.18 days) Removal In Wastewater Treatment: Total removal: 11.23 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.84 percent Total to Air: 9.30 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 14.3 324 1000 Water 35.1 900 1000 Soil 50.5 1.8e+003 1000 Sediment 0.108 8.1e+003 0 Persistence Time: 392 hr
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