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CAS Num: 000590-00-1
SMILES : KOC(=O)C=CC=CC
CHEM : 2,4-Hexadienoic acid, potassium salt
MOL FOR: C6 H7 O2 K1
MOL WT : 150.22
------------------------------ 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) = -2.19
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 445.91 (Adapted Stein & Brown method)
Melting Pt (deg C): 173.92 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.78E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 2.37E-006 (Modified Grain method)
MP (exp database): >270 dec deg C
Subcooled liquid VP: 6.21E-007 mm Hg (25 deg C, Mod-Grain method)
: 8.28E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1e+006
log Kow used: -2.19 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 16673 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : Incomplete
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: 3.518E-015 atm-m3/mole (3.565E-010 Pa-m3/mole)
VP: 1.78E-008 mm Hg (source: MPBPVP)
WS: 1E+006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Can Not Estimate (can not calculate HenryLC)
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8753
Biowin2 (Non-Linear Model) : 0.9802
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.6143 (days-weeks )
Biowin4 (Primary Survey Model) : 4.3406 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5849
Biowin6 (MITI Non-Linear Model): 0.6357
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3315
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): 8.28E-005 Pa (6.21E-007 mm Hg)
Log Koa (): not available
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0362
Octanol/air (Koa) model: not available
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.567
Mackay model : 0.743
Octanol/air (Koa) model: not available
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 49.8360 E-12 cm3/molecule-sec
Half-Life = 0.215 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.575 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 5.265000 E-17 cm3/molecule-sec
Half-Life = 0.218 Days (at 7E11 mol/cm3)
Half-Life = 5.224 Hrs
Fraction sorbed to airborne particulates (phi):
0.655 (Junge-Pankow, Mackay avg)
not available (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 : 0.08798 L/kg (Kow method)
Log Koc: -1.056 (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) = -0.8389 days (HL = 0.1449 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.445 (BCF = 2.784)
Log BAF Arnot-Gobas method (upper trophic) = 0.445 (BAF = 2.784)
log Kow used: 1.33 (expkow database)
Volatilization from Water:
Henry LC: 3.52E-015 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 2.04E+011 hours (8.498E+009 days)
Half-Life from Model Lake : 2.225E+012 hours (9.271E+010 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 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 3.15e-007 2.59 1000
Water 28.6 208 1000
Soil 71.3 416 1000
Sediment 0.0589 1.87e+003 0
Persistence Time: 412 hr