1-Methoxy-2-methyl-1-oxo-2-propanyl C5H9O2 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) = 1.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 87.71 (Adapted Stein & Brown method)
 Melting Pt (deg C): -81.08 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 51.6 (Mean VP of Antoine & Grain methods)
 MP (exp database): -84.7 deg C
 BP (exp database): 92.5 deg C
 VP (exp database): 4.93E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 9268
 log Kow used: 1.28 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 21969 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.09E-004 atm-m3/mole
 Group Method: 3.62E-004 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 7.482E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.28 (KowWin est)
 Log Kaw used: -1.898 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.178
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8731
 Biowin2 (Non-Linear Model) : 0.9965
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.1137 (weeks )
 Biowin4 (Primary Survey Model) : 3.9293 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.7026
 Biowin6 (MITI Non-Linear Model): 0.8789
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6034
 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): 6.57E+003 Pa (49.3 mm Hg)
 Log Koa (Koawin est ): 3.178
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.56E-010 
 Octanol/air (Koa) model: 3.7E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.65E-008 
 Mackay model : 3.65E-008 
 Octanol/air (Koa) model: 2.96E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 1.1536 E-12 cm3/molecule-sec
 Half-Life = 9.272 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 111.266 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.65E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 10.14
 Log Koc: 1.006 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 4.628E-002 L/mol-sec
 Kb Half-Life at pH 8: 173.333 days 
 Kb Half-Life at pH 7: 4.746 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.287 (BCF = 1.936)
 log Kow used: 1.28 (estimated)

 Volatilization from Water:
 Henry LC: 0.000362 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 2.666 hours
 Half-Life from Model Lake : 113.8 hours (4.742 days)

 Removal In Wastewater Treatment:
 Total removal: 15.84 percent
 Total biodegradation: 0.08 percent
 Total sludge adsorption: 1.61 percent
 Total to Air: 14.14 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 24.5 223 1000 
 Water 40.9 360 1000 
 Soil 34.6 720 1000 
 Sediment 0.0882 3.24e+003 0 
 Persistence Time: 211 hr