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CAS Number: 19780-25-7
SMILES : O=CC(=CC)CC
CHEM : 2-Butenal, 2-ethyl-
MOL FOR: C6 H10 O1
MOL WT : 98.15
------------------------------ EPI SUMMARY (v4.10) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 1.64
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 132.99 (Adapted Stein & Brown method)
Melting Pt (deg C): -64.41 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.74 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.17E+003 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 4710
log Kow used: 1.64 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 27454 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Aldehydes
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.17E-004 atm-m3/mole (1.18E+001 Pa-m3/mole)
Group Method: 2.03E-004 atm-m3/mole (2.06E+001 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 2.396E-004 atm-m3/mole (2.428E+001 Pa-m3/mole)
VP: 8.74 mm Hg (source: MPBPVP)
WS: 4.71E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.64 (KowWin est)
Log Kaw used: -2.320 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.960
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9855
Biowin2 (Non-Linear Model) : 0.9998
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0046 (weeks )
Biowin4 (Primary Survey Model) : 3.9028 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8880
Biowin6 (MITI Non-Linear Model): 0.9494
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7520
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): 1.08E+003 Pa (8.08 mm Hg)
Log Koa (Koawin est ): 3.960
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.78E-009
Octanol/air (Koa) model: 2.24E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.01E-007
Mackay model : 2.23E-007
Octanol/air (Koa) model: 1.79E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 47.6613 E-12 cm3/molecule-sec
Half-Life = 0.224 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.693 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.183000 E-17 cm3/molecule-sec
Half-Life = 0.969 Days (at 7E11 mol/cm3)
Half-Life = 23.249 Hrs
Fraction sorbed to airborne particulates (phi):
1.62E-007 (Junge-Pankow, Mackay avg)
1.79E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 5.488 L/kg (MCI method)
Log Koc: 0.739 (MCI method)
Koc : 40.08 L/kg (Kow method)
Log Koc: 1.603 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.749 (BCF = 5.609 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4251 days (HL = 0.3758 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.712 (BCF = 5.152)
Log BAF Arnot-Gobas method (upper trophic) = 0.712 (BAF = 5.152)
log Kow used: 1.64 (estimated)
Volatilization from Water:
Henry LC: 0.000203 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 3.868 hours
Half-Life from Model Lake : 125.3 hours (5.22 days)
Removal In Wastewater Treatment:
Total removal: 10.78 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.78 percent
Total to Air: 8.91 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.94 4.37 1000
Water 49.5 360 1000
Soil 48.4 720 1000
Sediment 0.102 3.24e+003 0
Persistence Time: 193 hr