3,5,5-Trimethyl-1,3-oxazolidine-2,4-dione
CC1(C(=O)N(C(=O)O1)C)C
InChI=1S/C6H9NO3/c1-6(2)4(8)7(3)5(9)10-6/h1-3H3
IRYJRGCIQBGHIV-UHFFFAOYSA-N
CSID:5374, http://www.chemspider.com/Chemical-Structure.5374.html (accessed 20:59, 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) = 0.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 324.84 (Adapted Stein & Brown method) Melting Pt (deg C): 110.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000332 (Modified Grain method) MP (exp database): 46 deg C Subcooled liquid VP: 0.000517 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): 2.543e+004 log Kow used: 0.59 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 5e+004 mg/L ( deg C) Exper. Ref: MERCK INDEX (1996) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 31963 mg/L Wat Sol (Exper. database match) = 50000.00 Exper. Ref: MERCK INDEX (1996) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.85E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.459E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.59 (KowWin est) Log Kaw used: -4.121 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.711 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4955 Biowin2 (Non-Linear Model) : 0.3214 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6707 (weeks-months) Biowin4 (Primary Survey Model) : 3.4878 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3551 Biowin6 (MITI Non-Linear Model): 0.2406 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2631 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): 0.0689 Pa (0.000517 mm Hg) Log Koa (Koawin est ): 4.711 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.35E-005 Octanol/air (Koa) model: 1.26E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00157 Mackay model : 0.00347 Octanol/air (Koa) model: 1.01E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.3184 E-12 cm3/molecule-sec Half-Life = 2.477 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.722 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00252 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10.69 Log Koc: 1.029 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 = 0.500 (BCF = 3.162) log Kow used: 0.59 (estimated) Volatilization from Water: Henry LC: 1.85E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 379.9 hours (15.83 days) Half-Life from Model Lake : 4244 hours (176.8 days) Removal In Wastewater Treatment: Total removal: 1.97 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 percent Total to Air: 0.10 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.72 59.4 1000 Water 51.1 900 1000 Soil 46 1.8e+003 1000 Sediment 0.102 8.1e+003 0 Persistence Time: 598 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 0.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 324.84 (Adapted Stein & Brown method) Melting Pt (deg C): 110.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000332 (Modified Grain method) MP (exp database): 46 deg C Subcooled liquid VP: 0.000517 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): 2.543e+004 log Kow used: 0.59 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 5e+004 mg/L ( deg C) Exper. Ref: MERCK INDEX (1996) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 31963 mg/L Wat Sol (Exper. database match) = 50000.00 Exper. Ref: MERCK INDEX (1996) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.85E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.459E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.59 (KowWin est) Log Kaw used: -4.121 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.711 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4955 Biowin2 (Non-Linear Model) : 0.3214 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6707 (weeks-months) Biowin4 (Primary Survey Model) : 3.4878 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3551 Biowin6 (MITI Non-Linear Model): 0.2406 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2631 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): 0.0689 Pa (0.000517 mm Hg) Log Koa (Koawin est ): 4.711 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.35E-005 Octanol/air (Koa) model: 1.26E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00157 Mackay model : 0.00347 Octanol/air (Koa) model: 1.01E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.3184 E-12 cm3/molecule-sec Half-Life = 2.477 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.722 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00252 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10.69 Log Koc: 1.029 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 = 0.500 (BCF = 3.162) log Kow used: 0.59 (estimated) Volatilization from Water: Henry LC: 1.85E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 379.9 hours (15.83 days) Half-Life from Model Lake : 4244 hours (176.8 days) Removal In Wastewater Treatment: Total removal: 1.97 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 percent Total to Air: 0.10 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.72 59.4 1000 Water 51.1 900 1000 Soil 46 1.8e+003 1000 Sediment 0.102 8.1e+003 0 Persistence Time: 598 hr
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