5,7,7-Trimethyl-6-oxa-3-azatricyclo[3.2.2.0~2,4~]nonane
CC1(C2CCC(O1)(C3C2N3)C)C
InChI=1S/C10H17NO/c1-9(2)6-4-5-10(3,12-9)8-7(6)11-8/h6-8,11H,4-5H2,1-3H3
XSEFYALJGRKSKS-UHFFFAOYSA-N
CSID:170214, http://www.chemspider.com/Chemical-Structure.170214.html (accessed 07:34, Mar 27, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 220.34 (Adapted Stein & Brown method) Melting Pt (deg C): 49.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0711 (Modified Grain method) Subcooled liquid VP: 0.12 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): 4.298e+004 log Kow used: 1.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 32896 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aziridines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.53E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.640E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.38 (KowWin est) Log Kaw used: -6.204 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.584 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1065 Biowin2 (Non-Linear Model) : 0.0059 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4211 (weeks-months) Biowin4 (Primary Survey Model) : 3.3331 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4626 Biowin6 (MITI Non-Linear Model): 0.1476 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2727 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): 16 Pa (0.12 mm Hg) Log Koa (Koawin est ): 7.584 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.88E-007 Octanol/air (Koa) model: 9.42E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 6.77E-006 Mackay model : 1.5E-005 Octanol/air (Koa) model: 0.000753 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 25.2338 E-12 cm3/molecule-sec Half-Life = 0.424 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.086 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.09E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 112.4 Log Koc: 2.051 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 = 0.361 (BCF = 2.295) log Kow used: 1.38 (estimated) Volatilization from Water: Henry LC: 1.53E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.949E+004 hours (2062 days) Half-Life from Model Lake : 5.4E+005 hours (2.25E+004 days) Removal In Wastewater Treatment: Total removal: 1.94 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.85 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.145 10.2 1000 Water 36.9 900 1000 Soil 62.9 1.8e+003 1000 Sediment 0.0878 8.1e+003 0 Persistence Time: 992 hr
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