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CAS Number: 689-89-4
SMILES : O=C(OC)C=CC=CC
CHEM : 2,4-Hexadienoic acid, methyl ester, (E,E)-
MOL FOR: C7 H10 O2
MOL WT : 126.16
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 1.91
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 161.84 (Adapted Stein & Brown method)
Melting Pt (deg C): -45.75 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.965 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 129 (Mean VP of Antoine & Grain methods)
MP (exp database): 15 deg C
BP (exp database): 180 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2236
log Kow used: 1.91 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6682.3 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.83E-004 atm-m3/mole (1.85E+001 Pa-m3/mole)
Group Method: 1.99E-005 atm-m3/mole (2.01E+000 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: 7.164E-005 atm-m3/mole (7.259E+000 Pa-m3/mole)
VP: 0.965 mm Hg (source: MPBPVP)
WS: 2.24E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.91 (KowWin est)
Log Kaw used: -2.126 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.036
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9701
Biowin2 (Non-Linear Model) : 0.9992
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3589 (days-weeks )
Biowin4 (Primary Survey Model) : 4.1638 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7061
Biowin6 (MITI Non-Linear Model): 0.8150
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2370
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): 117 Pa (0.877 mm Hg)
Log Koa (Koawin est ): 4.036
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.57E-008
Octanol/air (Koa) model: 2.67E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 9.27E-007
Mackay model : 2.05E-006
Octanol/air (Koa) model: 2.13E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 50.0536 E-12 cm3/molecule-sec
Half-Life = 0.214 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.564 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):
1.49E-006 (Junge-Pankow, Mackay avg)
2.13E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 35.37 L/kg (MCI method)
Log Koc: 1.549 (MCI method)
Koc : 82.41 L/kg (Kow method)
Log Koc: 1.916 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 9.354E-003 L/mol-sec
Kb Half-Life at pH 8: 2.348 years
Kb Half-Life at pH 7: 23.480 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 0.926 (BCF = 8.425 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1151 days (HL = 0.07671 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.802 (BCF = 6.332)
Log BAF Arnot-Gobas method (upper trophic) = 0.802 (BAF = 6.332)
log Kow used: 1.91 (estimated)
Volatilization from Water:
Henry LC: 1.99E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 34.19 hours (1.425 days)
Half-Life from Model Lake : 467.2 hours (19.47 days)
Removal In Wastewater Treatment:
Total removal: 3.24 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.06 percent
Total to Air: 1.09 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.527 2.59 1000
Water 32.7 208 1000
Soil 66.7 416 1000
Sediment 0.0983 1.87e+003 0
Persistence Time: 251 hr