Methylpropenal 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) = 0.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 76.22 (Adapted Stein & Brown method)
 Melting Pt (deg C): -90.60 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 140 (Mean VP of Antoine & Grain methods)
 MP (exp database): -81 deg C
 BP (exp database): 68.4 deg C
 VP (exp database): 1.55E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 3.183e+004
 log Kow used: 0.74 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 5e+004 mg/L (20 deg C)
 Exper. Ref: COLLIN,G & HOKE,H (1985)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1.0875e+005 mg/L
 Wat Sol (Exper. database match) = 50000.00
 Exper. Ref: COLLIN,G & HOKE,H (1985)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.61E-005 atm-m3/mole
 Group Method: 1.23E-004 atm-m3/mole
 Exper Database: 2.32E-04 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 4.056E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.74 (KowWin est)
 Log Kaw used: -2.023 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 2.763
 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) : 0.9278
 Biowin6 (MITI Non-Linear Model): 0.9652
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7320
 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): 2.07E+004 Pa (155 mm Hg)
 Log Koa (Koawin est ): 2.763
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.45E-010 
 Octanol/air (Koa) model: 1.42E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 5.24E-009 
 Mackay model : 1.16E-008 
 Octanol/air (Koa) model: 1.14E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 34.4900 E-12 cm3/molecule-sec
 Half-Life = 0.310 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.721 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.182000 E-17 cm3/molecule-sec
 Half-Life = 6.297 Days (at 7E11 mol/cm3)
 Fraction sorbed to airborne particulates (phi): 8.43E-009 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 4.272
 Log Koc: 0.631 

 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: 0.74 (estimated)

 Volatilization from Water:
 Henry LC: 0.000232 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 2.967 hours
 Half-Life from Model Lake : 102.6 hours (4.274 days)

 Removal In Wastewater Treatment:
 Total removal: 11.66 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.62 percent
 Total to Air: 9.95 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 3.63 7.43 1000 
 Water 53.5 360 1000 
 Soil 42.8 720 1000 
 Sediment 0.103 3.24e+003 0 
 Persistence Time: 175 hr