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CAS Num: 003724-65-0

SMILES : O=C(O)C=CC

CHEM : 2-Butenoic acid

MOL FOR: C4 H6 O2

MOL WT : 86.09

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

Physical Property Inputs:

Water Solubility (mg/L): ------

Vapor Pressure (mm Hg) : ------

Henry LC (atm-m3/mole) : ------

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = 0.85

Log Kow (Exper. database match) = 0.72

Exper. Ref: HANSCH,C ET AL. (1995)

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

Boiling Pt (deg C): 173.37 (Adapted Stein & Brown method)

Melting Pt (deg C): 2.39 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.248 (Modified Grain method)

VP (Pa, 25 deg C) : 33 (Modified Grain method)

MP (exp database): 72 deg C

BP (exp database): 185 deg C

VP (exp database): 3.25E-01 mm Hg (4.33E+001 Pa) at 25 deg C

Subcooled liquid VP: 0.948 mm Hg (25 deg C, exp database VP )

: 126 Pa (25 deg C, exp database VP )

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

Water Solubility at 25 deg C (mg/L): 7.662e+004

log Kow used: 0.72 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 9.4e+004 mg/L (25 deg C)

Exper. Ref: RIDDICK,JA ET AL. (1986)

Water Sol (Exper. database match) = 1e+006 mg/L (20 deg C)

Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

Water Sol (Exper. database match) = 8.6e+004 mg/L (25 deg C)

Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 39659 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics-acid

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

Bond Method : 4.53E-007 atm-m3/mole (4.59E-002 Pa-m3/mole)

Group Method: 1.14E-007 atm-m3/mole (1.16E-002 Pa-m3/mole)

Exper Database: 6.66E-08 atm-m3/mole (6.75E-003 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: 3.666E-007 atm-m3/mole (3.715E-002 Pa-m3/mole)

VP: 0.248 mm Hg (source: MPBPVP)

WS: 7.66E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: 0.72 (exp database)

Log Kaw used: -5.565 (exp database)

Log Koa (KOAWIN v1.10 estimate): 6.285

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7793

Biowin2 (Non-Linear Model) : 0.9190

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.3735 (days-weeks )

Biowin4 (Primary Survey Model) : 4.1091 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6500

Biowin6 (MITI Non-Linear Model): 0.7775

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.7962

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): 126 Pa (0.948 mm Hg)

Log Koa (Koawin est ): 6.285

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

Mackay model : 2.37E-008

Octanol/air (Koa) model: 4.73E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 8.57E-007

Mackay model : 1.9E-006

Octanol/air (Koa) model: 3.79E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 20.3960 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 23.0560 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 6.293 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 5.567 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 0.568750 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec [Trans-]

Half-Life = 2.015 Days (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 1.007 Days (at 7E11 mol/cm3) [Trans-isomer]

Fraction sorbed to airborne particulates (phi):

1.38E-006 (Junge-Pankow, Mackay avg)

3.79E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2.624 L/kg (MCI method)

Log Koc: 0.419 (MCI method)

Koc : 3.581 L/kg (Kow method)

Log Koc: 0.554 (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) = -0.7134 days (HL = 0.1934 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.142 (BCF = 1.387)

Log BAF Arnot-Gobas method (upper trophic) = 0.142 (BAF = 1.387)

log Kow used: 0.72 (expkow database)

Volatilization from Water:

Henry LC: 6.66E-008 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 8158 hours (339.9 days)

Half-Life from Model Lake : 8.907E+004 hours (3711 days)

Removal In Wastewater Treatment:

Total removal: 1.87 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.78 percent

Total to Air: 0.00 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.01 9.99 1000

Water 37.3 208 1000

Soil 61.7 416 1000

Sediment 0.0682 1.87e+003 0

Persistence Time: 290 hr

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