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CAS Num: 013419-69-7


CHEM : 2-Hexenoic acid, (E)-

MOL FOR: C6 H10 O2

MOL WT : 114.15

------------------------------ 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) = 1.84

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

Boiling Pt (deg C): 213.74 (Adapted Stein & Brown method)

Melting Pt (deg C): 25.44 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.115 (Modified Grain method)

VP (Pa, 25 deg C) : 15.3 (Modified Grain method)

MP (exp database): 36.5 deg C

BP (exp database): 216.5 deg C

Subcooled liquid VP: 0.145 mm Hg (25 deg C, Mod-Grain method)

: 19.4 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 7069

log Kow used: 1.84 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 4434 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 : 7.98E-007 atm-m3/mole (8.08E-002 Pa-m3/mole)

Group Method: 2.74E-007 atm-m3/mole (2.78E-002 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: 2.443E-006 atm-m3/mole (2.476E-001 Pa-m3/mole)

VP: 0.115 mm Hg (source: MPBPVP)

WS: 7.07E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.84 (KowWin est)

Log Kaw used: -4.486 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.326

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8743

Biowin2 (Non-Linear Model) : 0.9797

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.6099 (days-weeks )

Biowin4 (Primary Survey Model) : 4.3377 (hours-days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6653

Biowin6 (MITI Non-Linear Model): 0.7859

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5305

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): 19.3 Pa (0.145 mm Hg)

Log Koa (Koawin est ): 6.326

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

Mackay model : 1.55E-007

Octanol/air (Koa) model: 5.2E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 5.6E-006

Mackay model : 1.24E-005

Octanol/air (Koa) model: 4.16E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 22.7249 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 25.3849 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 5.648 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 5.056 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):

9.01E-006 (Junge-Pankow, Mackay avg)

4.16E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 8.715 L/kg (MCI method)

Log Koc: 0.940 (MCI method)

Koc : 14.91 L/kg (Kow method)

Log Koc: 1.173 (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) = -0.3598 days (HL = 0.4367 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.880 (BCF = 7.582)

Log BAF Arnot-Gobas method (upper trophic) = 0.880 (BAF = 7.582)

log Kow used: 1.84 (estimated)

Volatilization from Water:

Henry LC: 2.74E-007 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 2284 hours (95.17 days)

Half-Life from Model Lake : 2.501E+004 hours (1042 days)

Removal In Wastewater Treatment:

Total removal: 2.14 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 2.03 percent

Total to Air: 0.02 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.38 9.16 1000

Water 36.7 208 1000

Soil 61.9 416 1000

Sediment 0.0755 1.87e+003 0

Persistence Time: 263 hr

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