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CAS Number: 102832-13-3
SMILES : CC(O)C(=O)OCC=CCCC
CHEM : Propanoic acid, 2-hydroxy-, 2-hexenyl ester, (Z)-
MOL FOR: C9 H16 O3
MOL WT : 172.23
------------------------------ 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) = 1.57
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 249.96 (Adapted Stein & Brown method)
Melting Pt (deg C): 16.69 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00326 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 0.435 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 8925
log Kow used: 1.57 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 14157 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.32E-004 atm-m3/mole (1.33E+001 Pa-m3/mole)
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: 8.278E-008 atm-m3/mole (8.387E-003 Pa-m3/mole)
VP: 0.00326 mm Hg (source: MPBPVP)
WS: 8.93E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.57 (KowWin est)
Log Kaw used: -2.268 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.838
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1069
Biowin2 (Non-Linear Model) : 0.9995
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.4171 (days-weeks )
Biowin4 (Primary Survey Model) : 4.2267 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8154
Biowin6 (MITI Non-Linear Model): 0.9079
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4289
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): 0.423 Pa (0.00317 mm Hg)
Log Koa (Koawin est ): 3.838
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.1E-006
Octanol/air (Koa) model: 1.69E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000256
Mackay model : 0.000568
Octanol/air (Koa) model: 1.35E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 62.7715 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 70.3715 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 2.045 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.824 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000412 (Junge-Pankow, Mackay avg)
1.35E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 20.72 L/kg (Kow method)
Log Koc: 1.316 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.206E+000 L/mol-sec
Kb Half-Life at pH 8: 2.503 days
Kb Half-Life at pH 7: 25.025 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 0.701 (BCF = 5.018 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.7160 days (HL = 0.01923 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.364 (BCF = 2.311)
Log BAF Arnot-Gobas method (upper trophic) = 0.364 (BAF = 2.311)
log Kow used: 1.57 (estimated)
Volatilization from Water:
Henry LC: 0.000132 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.16 hours
Half-Life from Model Lake : 188.2 hours (7.84 days)
Removal In Wastewater Treatment:
Total removal: 8.10 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.80 percent
Total to Air: 6.21 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.564 1.39 1000
Water 41.1 208 1000
Soil 58.2 416 1000
Sediment 0.0866 1.87e+003 0
Persistence Time: 178 hr