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CAS Number: 4170-30-3


CHEM : 2-Butenal


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) = 0.60

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

Boiling Pt (deg C): 92.35 (Adapted Stein & Brown method)

Melting Pt (deg C): -80.57 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 31.5 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 4.2E+003 (Mean VP of Antoine & Grain methods)

MP (exp database): -76.5 deg C

BP (exp database): 104 deg C

VP (exp database): 3.00E+01 mm Hg (4.00E+003 Pa) at 20 deg C

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 4.148e+004

log Kow used: 0.60 (estimated)

no-melting pt equation used

Water Sol (Exper. database match) = 1.5e+005 mg/L (2 deg C)


Water Sol (Exper. database match) = 1.81e+005 mg/L (20 deg C)

Exper. Ref: BAXTER,WFJR (1979)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1.4148e+005 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 : 5.61E-005 atm-m3/mole (5.68E+000 Pa-m3/mole)

Group Method: 1.90E-005 atm-m3/mole (1.92E+000 Pa-m3/mole)

Exper Database: 1.94E-05 atm-m3/mole (1.97E+000 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: 7.003E-005 atm-m3/mole (7.096E+000 Pa-m3/mole)

VP: 31.5 mm Hg (source: MPBPVP)

WS: 4.15E+004 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 0.60 (KowWin est)

Log Kaw used: -3.101 (exp database)

Log Koa (KOAWIN v1.10 estimate): 3.701

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): 4E+003 Pa (30 mm Hg)

Log Koa (Koawin est ): 3.701

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 7.5E-010

Octanol/air (Koa) model: 1.23E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 2.71E-008

Mackay model : 6E-008

Octanol/air (Koa) model: 9.86E-008

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 36.1900 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 38.7740 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 3.547 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 3.310 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 0.091000 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 0.182000 E-17 cm3/molecule-sec [Trans-]

Half-Life = 12.593 Days (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 6.297 Days (at 7E11 mol/cm3) [Trans-isomer]

Fraction sorbed to airborne particulates (phi):

4.35E-008 (Junge-Pankow, Mackay avg)

9.86E-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 : 10.66 L/kg (Kow method)

Log Koc: 1.028 (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) = -0.8427 days (HL = 0.1436 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.099 (BCF = 1.255)

Log BAF Arnot-Gobas method (upper trophic) = 0.099 (BAF = 1.255)

log Kow used: 0.60 (estimated)

Volatilization from Water:

Henry LC: 1.94E-005 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 26.12 hours (1.088 days)

Half-Life from Model Lake : 355.2 hours (14.8 days)

Removal In Wastewater Treatment:

Total removal: 2.91 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.75 percent

Total to Air: 1.07 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.2 6.82 1000

Water 46.8 360 1000

Soil 51.9 720 1000

Sediment 0.0891 3.24e+003 0

Persistence Time: 311 hr

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