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CAS Num: 013419-69-7
SMILES : O=C(O)C=CCCC
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