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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

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