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CAS Number: 818-61-1
SMILES : O=C(OCCO)C=C
CHEM : 2-Propenoic acid, 2-hydroxyethyl ester
MOL FOR: C5 H8 O3
MOL WT : 116.12
------------------------------ 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) = -0.25
Log Kow (Exper. database match) = -0.21
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 184.08 (Adapted Stein & Brown method)
Melting Pt (deg C): -15.92 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.126 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 16.9 (Mean VP of Antoine & Grain methods)
BP (exp database): 191 deg C
VP (exp database): 5.23E-02 mm Hg (6.97E+000 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 5.069e+005
log Kow used: -0.21 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1e+006 mg/L (25 deg C)
Exper. Ref: ULLMANN'S ENCYCL; A21:159
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.7462e+005 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Acrylates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.49E-009 atm-m3/mole (4.55E-004 Pa-m3/mole)
Group Method: 7.22E-010 atm-m3/mole (7.31E-005 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: 3.798E-008 atm-m3/mole (3.848E-003 Pa-m3/mole)
VP: 0.126 mm Hg (source: MPBPVP)
WS: 5.07E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.21 (exp database)
Log Kaw used: -6.736 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.526
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0252
Biowin2 (Non-Linear Model) : 0.9986
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2427 (weeks )
Biowin4 (Primary Survey Model) : 4.0386 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9890
Biowin6 (MITI Non-Linear Model): 0.9726
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9721
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): 6.97 Pa (0.0523 mm Hg)
Log Koa (Koawin est ): 6.526
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.3E-007
Octanol/air (Koa) model: 8.24E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.55E-005
Mackay model : 3.44E-005
Octanol/air (Koa) model: 6.59E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 15.2040 E-12 cm3/molecule-sec
Half-Life = 0.703 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 8.442 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec
Half-Life = 6.549 Days (at 7E11 mol/cm3)
Fraction sorbed to airborne particulates (phi):
2.5E-005 (Junge-Pankow, Mackay avg)
6.59E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1 L/kg (MCI method)
Log Koc: 0.000 (MCI method)
Koc : 2.147 L/kg (Kow method)
Log Koc: 0.332 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.440E-002 L/mol-sec
Kb Half-Life at pH 8: 328.762 days
Kb Half-Life at pH 7: 9.001 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.3765 days (HL = 0.004202 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.043 (BCF = 0.9049)
Log BAF Arnot-Gobas method (upper trophic) = -0.043 (BAF = 0.9049)
log Kow used: -0.21 (expkow database)
Volatilization from Water:
Henry LC: 7.22E-010 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 8.738E+005 hours (3.641E+004 days)
Half-Life from Model Lake : 9.533E+006 hours (3.972E+005 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 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 0.0166 15.2 1000
Water 37.8 360 1000
Soil 62.1 720 1000
Sediment 0.0708 3.24e+003 0
Persistence Time: 584 hr