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CAS Num: 000868-14-4

SMILES : KOC(=O)C(C(C(=O)O)O)O

CHEM : Butanedioic acid, 2,3-dihydroxy- [R-(R*,R*)]-, monopotassiumsalt

MOL FOR: C4 H5 O6 K1

MOL WT : 188.18

------------------------------ 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) = -5.14

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):

Boiling Pt (deg C): 551.80 (Adapted Stein & Brown method)

Melting Pt (deg C): 236.80 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 6.84E-015 (Modified Grain method)

VP (Pa, 25 deg C) : 9.11E-013 (Modified Grain method)

Subcooled liquid VP: 1.32E-012 mm Hg (25 deg C, Mod-Grain method)

: 1.76E-010 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: -5.14 (estimated)

no-melting pt equation used

Water Sol (Exper. database match) = 6170 mg/L ( 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:

Neutral Organics-acid

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : Incomplete

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: 1.694E-021 atm-m3/mole (1.716E-016 Pa-m3/mole)

VP: 6.84E-015 mm Hg (source: MPBPVP)

WS: 1E+006 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Can Not Estimate (can not calculate HenryLC)

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.1389

Biowin2 (Non-Linear Model) : 0.9879

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.9166 (days )

Biowin4 (Primary Survey Model) : 4.6612 (hours-days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.8489

Biowin6 (MITI Non-Linear Model): 0.9064

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 1.1435

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): 1.76E-010 Pa (1.32E-012 mm Hg)

Log Koa (): not available

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 1.7E+004

Octanol/air (Koa) model: not available

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1

Mackay model : 1

Octanol/air (Koa) model: not available

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 9.6528 E-12 cm3/molecule-sec

Half-Life = 1.108 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 13.297 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

1 (Junge-Pankow, Mackay avg)

not available (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 : 0.0003089 L/kg (Kow method)

Log Koc: -3.510 (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) = -2.4528 days (HL = 0.003526 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.048 (BCF = 0.8949)

Log BAF Arnot-Gobas method (upper trophic) = -0.048 (BAF = 0.8949)

log Kow used: -1.00 (estimated)

Volatilization from Water:

Henry LC: 1.69E-021 atm-m3/mole (calculated from VP/WS)

Half-Life from Model River: 4.742E+017 hours (1.976E+016 days)

Half-Life from Model Lake : 5.173E+018 hours (2.156E+017 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 1.98e-007 26.6 1000

Water 26.4 55.9 1000

Soil 73.6 112 1000

Sediment 0.0344 503 0

Persistence Time: 124 hr

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