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CAS Number: 73545-16-1
SMILES : CC(C(=O)OCC=CC=CC)C
CHEM : Propanoic acid, 2-methyl-, 2,4-hexadienyl ester, (E,E)-
MOL FOR: C10 H16 O2
MOL WT : 168.24
------------------------------ EPI SUMMARY (v4.11) --------------------------
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 v1.68 estimate) = 3.31
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 210.96 (Adapted Stein & Brown method)
Melting Pt (deg C): -22.01 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.208 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 27.7 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 93.91
log Kow used: 3.31 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 365.7 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.03E-004 atm-m3/mole (8.14E+001 Pa-m3/mole)
Group Method: 2.13E-004 atm-m3/mole (2.16E+001 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: 4.903E-004 atm-m3/mole (4.968E+001 Pa-m3/mole)
VP: 0.208 mm Hg (source: MPBPVP)
WS: 93.9 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.31 (KowWin est)
Log Kaw used: -1.484 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.794
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9501
Biowin2 (Non-Linear Model) : 0.9986
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2659 (days-weeks )
Biowin4 (Primary Survey Model) : 4.1030 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5801
Biowin6 (MITI Non-Linear Model): 0.6496
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0175
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): 25.6 Pa (0.192 mm Hg)
Log Koa (Koawin est ): 4.794
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.17E-007
Octanol/air (Koa) model: 1.53E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.23E-006
Mackay model : 9.37E-006
Octanol/air (Koa) model: 1.22E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 144.5664 E-12 cm3/molecule-sec
Half-Life = 0.074 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.888 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 32.000000 E-17 cm3/molecule-sec
Half-Life = 0.036 Days (at 7E11 mol/cm3)
Half-Life = 51.570 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
6.8E-006 (Junge-Pankow, Mackay avg)
1.22E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 183.7 L/kg (MCI method)
Log Koc: 2.264 (MCI method)
Koc : 490.2 L/kg (Kow method)
Log Koc: 2.690 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.254E-001 L/mol-sec
Kb Half-Life at pH 8: 63.971 days
Kb Half-Life at pH 7: 1.751 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.849 (BCF = 70.66 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7148 days (HL = 0.1929 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.767 (BCF = 58.51)
Log BAF Arnot-Gobas method (upper trophic) = 1.767 (BAF = 58.51)
log Kow used: 3.31 (estimated)
Volatilization from Water:
Henry LC: 0.000213 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 4.889 hours
Half-Life from Model Lake : 162.1 hours (6.754 days)
Removal In Wastewater Treatment:
Total removal: 17.47 percent
Total biodegradation: 0.14 percent
Total sludge adsorption: 8.80 percent
Total to Air: 8.53 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.154 0.579 1000
Water 26.3 208 1000
Soil 73.4 416 1000
Sediment 0.193 1.87e+003 0
Persistence Time: 237 hr