2-ethyl-2,3,3-trimethyl-oxirane C7H14O structure – Flashcards

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) = 2.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 98.45 (Adapted Stein & Brown method)
 Melting Pt (deg C): -36.31 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 46 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1425
 log Kow used: 2.19 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 4023.8 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Epoxides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.96E-004 atm-m3/mole
 Group Method: 3.38E-004 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 4.850E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.19 (KowWin est)
 Log Kaw used: -1.693 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.883
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.0220
 Biowin2 (Non-Linear Model) : 0.0041
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5139 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.3664 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5602
 Biowin6 (MITI Non-Linear Model): 0.6052
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.3819
 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): 5.85E+003 Pa (43.9 mm Hg)
 Log Koa (Koawin est ): 3.883
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.13E-010 
 Octanol/air (Koa) model: 1.87E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.85E-008 
 Mackay model : 4.1E-008 
 Octanol/air (Koa) model: 1.5E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 4.8643 E-12 cm3/molecule-sec
 Half-Life = 2.199 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 26.387 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.98E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 16.97
 Log Koc: 1.230 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Ka (acid-catalyzed) at 25 deg C : 6.486E+000 L/mol-sec
 Ka Half-Life at pH 7: 12.369 days 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.985 (BCF = 9.653)
 log Kow used: 2.19 (estimated)

 Volatilization from Water:
 Henry LC: 0.000496 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.352 hours
 Half-Life from Model Lake : 115.3 hours (4.802 days)

 Removal In Wastewater Treatment:
 Total removal: 19.97 percent
 Total biodegradation: 0.08 percent
 Total sludge adsorption: 2.05 percent
 Total to Air: 17.84 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 9.32 52.8 1000 
 Water 31.2 900 1000 
 Soil 59.3 1.8e+003 1000 
 Sediment 0.154 8.1e+003 0 
 Persistence Time: 340 hr