3-Butenal C4H6O 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) = 0.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 82.98 (Adapted Stein & Brown method)
 Melting Pt (deg C): -81.64 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 77 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 3.554e+004
 log Kow used: 0.68 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 66172 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 8.91E-005 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.998E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.68 (KowWin est)
 Log Kaw used: -2.439 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.119
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9988
 Biowin2 (Non-Linear Model) : 0.9999
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0666 (weeks )
 Biowin4 (Primary Survey Model) : 3.9433 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.9830
 Biowin6 (MITI Non-Linear Model): 0.9773
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7641
 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): 9.91E+003 Pa (74.3 mm Hg)
 Log Koa (Koawin est ): 3.119
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.03E-010 
 Octanol/air (Koa) model: 3.23E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.09E-008 
 Mackay model : 2.42E-008 
 Octanol/air (Koa) model: 2.58E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 47.7604 E-12 cm3/molecule-sec
 Half-Life = 0.224 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.687 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
 Half-Life = 0.955 Days (at 7E11 mol/cm3)
 Half-Life = 22.920 Hrs
 Fraction sorbed to airborne particulates (phi): 1.76E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 5.096
 Log Koc: 0.707 

 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: 0.68 (estimated)

 Volatilization from Water:
 Henry LC: 8.91E-005 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 6.356 hours
 Half-Life from Model Lake : 139.5 hours (5.814 days)

 Removal In Wastewater Treatment:
 Total removal: 6.21 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.71 percent
 Total to Air: 4.41 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.37 4.35 1000 
 Water 49.3 360 1000 
 Soil 49.3 720 1000 
 Sediment 0.0942 3.24e+003 0 
 Persistence Time: 236 hr