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CAS Number: 28474-30-8
SMILES : O=C(OCC(O)CO)C(=C)C
CHEM :
MOL FOR: C7 H12 O4
MOL WT : 160.17
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = -0.34
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 268.48 (Adapted Stein & Brown method)
Melting Pt (deg C): 35.92 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000469 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0625 (Modified Grain method)
Subcooled liquid VP: 0.000588 mm Hg (25 deg C, Mod-Grain method)
: 0.0784 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.332e+005
log Kow used: -0.34 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Methacrylates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.41E-010 atm-m3/mole (3.46E-005 Pa-m3/mole)
Group Method: 1.23E-013 atm-m3/mole (1.24E-008 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: 7.421E-010 atm-m3/mole (7.519E-005 Pa-m3/mole)
VP: 0.000469 mm Hg (source: MPBPVP)
WS: 1.33E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.34 (KowWin est)
Log Kaw used: -7.856 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.516
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1629
Biowin2 (Non-Linear Model) : 0.9991
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3054 (days-weeks )
Biowin4 (Primary Survey Model) : 4.1045 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9626
Biowin6 (MITI Non-Linear Model): 0.9605
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9330
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): 0.0784 Pa (0.000588 mm Hg)
Log Koa (Koawin est ): 7.516
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.83E-005
Octanol/air (Koa) model: 8.05E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00138
Mackay model : 0.00305
Octanol/air (Koa) model: 0.000644
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 34.5376 E-12 cm3/molecule-sec
Half-Life = 0.310 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.716 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec
Half-Life = 1.007 Days (at 7E11 mol/cm3)
Half-Life = 24.179 Hrs
Fraction sorbed to airborne particulates (phi):
0.00222 (Junge-Pankow, Mackay avg)
0.000644 (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 : 0.7056 L/kg (Kow method)
Log Koc: -0.151 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.214E-003 L/mol-sec
Kb Half-Life at pH 8: 6.834 years
Kb Half-Life at pH 7: 68.343 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) = -2.6358 days (HL = 0.002313 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.045 (BCF = 0.9019)
Log BAF Arnot-Gobas method (upper trophic) = -0.045 (BAF = 0.9019)
log Kow used: -0.34 (estimated)
Volatilization from Water:
Henry LC: 3.41E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.173E+006 hours (9.054E+004 days)
Half-Life from Model Lake : 2.371E+007 hours (9.877E+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 0.0111 5.68 1000
Water 28.2 208 1000
Soil 71.7 416 1000
Sediment 0.0594 1.87e+003 0
Persistence Time: 411 hr