3-Butyl-2,2-dimethyloxirane
O1C(C)(C)C1CCCC
InChI=1S/C8H16O/c1-4-5-6-7-8(2,3)9-7/h7H,4-6H2,1-3H3
FEPJOCIPDIYUTL-UHFFFAOYSA-N
CSID:9128745, http://www.chemspider.com/Chemical-Structure.9128745.html (accessed 04:45, Apr 18, 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) = 2.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 134.19 (Adapted Stein & Brown method) Melting Pt (deg C): -32.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 10.2 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 447.3 log Kow used: 2.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 893.33 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.58E-004 atm-m3/mole Group Method: 7.39E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.847E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.72 (KowWin est) Log Kaw used: -1.570 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.290 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2636 Biowin2 (Non-Linear Model) : 0.1071 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9934 (weeks ) Biowin4 (Primary Survey Model) : 3.7686 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5617 Biowin6 (MITI Non-Linear Model): 0.5826 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1944 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.27E+003 Pa (9.5 mm Hg) Log Koa (Koawin est ): 4.290 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.37E-009 Octanol/air (Koa) model: 4.79E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 8.55E-008 Mackay model : 1.89E-007 Octanol/air (Koa) model: 3.83E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 6.1131 E-12 cm3/molecule-sec Half-Life = 1.750 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.996 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.38E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 37.52 Log Koc: 1.574 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 1.197E+000 L/mol-sec Ka Half-Life at pH 7: 67.037 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.392 (BCF = 24.65) log Kow used: 2.72 (estimated) Volatilization from Water: Henry LC: 0.000658 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.163 hours Half-Life from Model Lake : 118.5 hours (4.939 days) Removal In Wastewater Treatment: Total removal: 24.93 percent Total biodegradation: 0.09 percent Total sludge adsorption: 3.27 percent Total to Air: 21.57 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 6.83 42 1000 Water 23 360 1000 Soil 69.9 720 1000 Sediment 0.232 3.24e+003 0 Persistence Time: 317 hr
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