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CAS Num: 006381-77-7
SMILES : OCC(O)C1OC(=O)C(=C1O)O[Na]
CHEM : D-erythro-Hex-2-enonic acid, â-lactone, monosodiumsalt
MOL FOR: C6 H7 O6 Na1
MOL WT : 198.11
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = -7.05
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 625.33 (Adapted Stein & Brown method)
Melting Pt (deg C): 271.14 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.33E-018 (Modified Grain method)
VP (Pa, 25 deg C) : 3.11E-016 (Modified Grain method)
Subcooled liquid VP: 1.19E-015 mm Hg (25 deg C, Mod-Grain method)
: 1.59E-013 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1e+006
log Kow used: -7.05 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 6.2e+005 mg/L (25 deg C)
Exper. Ref: MERCK INDEX (1996)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Vinyl/Allyl Alcohols
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.79E-014 atm-m3/mole (6.88E-009 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: 6.074E-025 atm-m3/mole (6.154E-020 Pa-m3/mole)
VP: 2.33E-018 mm Hg (source: MPBPVP)
WS: 1E+006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -7.05 (KowWin est)
Log Kaw used: -11.557 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.507
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.4728
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.5900 (days-weeks )
Biowin4 (Primary Survey Model) : 4.3404 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.1876
Biowin6 (MITI Non-Linear Model): 0.9838
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.4386
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): 1.59E-013 Pa (1.19E-015 mm Hg)
Log Koa (Koawin est ): 4.507
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.89E+007
Octanol/air (Koa) model: 7.89E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 6.31E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 55.6569 E-12 cm3/molecule-sec
Half-Life = 0.192 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.306 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):
1 (Junge-Pankow, Mackay avg)
6.31E-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 : 0.0001371 L/kg (Kow method)
Log Koc: -3.863 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -3.7133 days (HL = 0.0001935 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8933)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8933)
log Kow used: -1.85 (expkow database)
Volatilization from Water:
Henry LC: 6.79E-014 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.214E+010 hours (5.057E+008 days)
Half-Life from Model Lake : 1.324E+011 hours (5.517E+009 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 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 0.555 3.87 1000
Water 35.3 208 1000
Soil 64.1 416 1000
Sediment 0.0743 1.87e+003 0
Persistence Time: 275 hr