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CAS Num: 000110-44-1
SMILES : O=C(O)C=CC=CC
CHEM : 2,4-Hexadienoic acid, (E,E)-
MOL FOR: C6 H8 O2
MOL WT : 112.13
------------------------------ 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) = 1.62
Log Kow (Exper. database match) = 1.33
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 219.63 (Adapted Stein & Brown method)
Melting Pt (deg C): 24.62 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00987 (Modified Grain method)
VP (Pa, 25 deg C) : 1.32 (Modified Grain method)
MP (exp database): 134.5 deg C
Subcooled liquid VP: 0.124 mm Hg (25 deg C, Mod-Grain method)
: 16.6 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.944e+004
log Kow used: 1.33 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1910 mg/L (30 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 9636 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 : 5.72E-007 atm-m3/mole (5.79E-002 Pa-m3/mole)
Group Method: 4.99E-008 atm-m3/mole (5.06E-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: 7.491E-008 atm-m3/mole (7.590E-003 Pa-m3/mole)
VP: 0.00987 mm Hg (source: MPBPVP)
WS: 1.94E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.33 (exp database)
Log Kaw used: -4.631 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.961
Log Koa (experimental database): None
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): 16.5 Pa (0.124 mm Hg)
Log Koa (Koawin est ): 5.961
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.81E-007
Octanol/air (Koa) model: 2.24E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.55E-006
Mackay model : 1.45E-005
Octanol/air (Koa) model: 1.8E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 50.3560 E-12 cm3/molecule-sec
Half-Life = 0.212 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.549 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):
1.05E-005 (Junge-Pankow, Mackay avg)
1.8E-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 : 7.787 L/kg (Kow method)
Log Koc: 0.891 (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) = -0.3609 days (HL = 0.4356 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.482 (BCF = 3.031)
Log BAF Arnot-Gobas method (upper trophic) = 0.482 (BAF = 3.031)
log Kow used: 1.33 (expkow database)
Volatilization from Water:
Henry LC: 4.99E-008 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.243E+004 hours (517.7 days)
Half-Life from Model Lake : 1.356E+005 hours (5652 days)
Removal In Wastewater Treatment:
Total removal: 1.93 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.84 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 0.381 2.58 1000
Water 36 208 1000
Soil 63.6 416 1000
Sediment 0.0741 1.87e+003 0
Persistence Time: 272 hr