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CAS Number: 7319-38-2

SMILES : C=CCC=O

CHEM : but-3-enal

MOL FOR: C4 H6 O1

MOL WT : 70.09

------------------------------ EPI SUMMARY (v4.00) --------------------------

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 v1.67 estimate) = 0.68

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

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)

VP (Pa, 25 deg C) : 1.03E+004 (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 v1.00):

Class(es) found:

Vinyl/Allyl Aldehydes

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 8.91E-005 atm-m3/mole (9.03E+000 Pa-m3/mole)

Group Method: Incomplete

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 1.998E-004 atm-m3/mole (2.025E+001 Pa-m3/mole)

VP: 77 mm Hg (source: MPBPVP)

WS: 3.55E+004 mg/L (source: WSKOWWIN)

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-Pankow, Mackay avg)

2.58E-008 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.793 L/kg (MCI method)

Log Koc: 0.254 (MCI method)

Koc : 11.8 L/kg (Kow method)

Log Koc: 1.072 (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 v3.00):

Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.9406 days (HL = 0.1146 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.117 (BCF = 1.31)

Log BAF Arnot-Gobas method (upper trophic) = 0.117 (BAF = 1.31)

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 1.38 4.35 1000

Water 49.5 360 1000

Soil 49 720 1000

Sediment 0.0943 3.24e+003 0

Persistence Time: 235 hr

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