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CAS Number: 15625-89-5
SMILES : O=C(OCC(CC)(COC(=O)C=C)COC(=O)C=C)C=C
CHEM : 2-Propenoic acid, 2-ethyl-2-[[(1-oxo-2-propenyl)oxy]methyl]-1,3-propa
nediyl ester
MOL FOR: C15 H20 O6
MOL WT : 296.32
------------------------------ EPI SUMMARY (v4.10) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 2.86
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 322.42 (Adapted Stein & Brown method)
Melting Pt (deg C): 27.19 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000563 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0751 (Modified Grain method)
BP (exp database): >200 @ 1 mm Hg deg C
Subcooled liquid VP: 0.000589 mm Hg (25 deg C, Mod-Grain method)
: 0.0785 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 46.31
log Kow used: 2.86 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 74.317 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.01E-010 atm-m3/mole (6.09E-005 Pa-m3/mole)
Group Method: 6.58E-012 atm-m3/mole (6.67E-007 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: 4.740E-006 atm-m3/mole (4.803E-001 Pa-m3/mole)
VP: 0.000563 mm Hg (source: MPBPVP)
WS: 46.3 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.86 (KowWin est)
Log Kaw used: -7.610 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.470
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9451
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7528 (weeks )
Biowin4 (Primary Survey Model) : 3.9537 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.1832
Biowin6 (MITI Non-Linear Model): 0.9759
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3801
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): 0.0785 Pa (0.000589 mm Hg)
Log Koa (Koawin est ): 10.470
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.82E-005
Octanol/air (Koa) model: 0.00724
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00138
Mackay model : 0.00305
Octanol/air (Koa) model: 0.367
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 34.4454 E-12 cm3/molecule-sec
Half-Life = 0.311 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.726 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.525000 E-17 cm3/molecule-sec
Half-Life = 2.183 Days (at 7E11 mol/cm3)
Half-Life = 52.389 Hrs
Fraction sorbed to airborne particulates (phi):
0.00221 (Junge-Pankow, Mackay avg)
0.367 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1511 L/kg (MCI method)
Log Koc: 3.179 (MCI method)
Koc : 237.6 L/kg (Kow method)
Log Koc: 2.376 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.421E-002 L/mol-sec
Kb Half-Life at pH 8: 331.330 days
Kb Half-Life at pH 7: 9.071 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.556 (BCF = 35.96 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.7656 days (HL = 0.001715 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.626 (BCF = 4.222)
Log BAF Arnot-Gobas method (upper trophic) = 0.626 (BAF = 4.222)
log Kow used: 2.86 (estimated)
Volatilization from Water:
Henry LC: 6.58E-012 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.532E+008 hours (6.382E+006 days)
Half-Life from Model Lake : 1.671E+009 hours (6.962E+007 days)
Removal In Wastewater Treatment:
Total removal: 4.66 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 4.55 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 0.000114 6.52 1000
Water 16.1 360 1000
Soil 83.1 720 1000
Sediment 0.818 3.24e+003 0
Persistence Time: 786 hr