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CAS Num: 000097-67-6

SMILES : O=C(O)CC(O)C(=O)O

CHEM : Butanedioic acid, hydroxy-, (S)-

MOL FOR: C4 H6 O5

MOL WT : 134.09

------------------------------ 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) = -1.68

Log Kow (Exper. database match) = -1.26

Exper. Ref: HANSCH,C ET AL. (1995)

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

Boiling Pt (deg C): 321.48 (Adapted Stein & Brown method)

Melting Pt (deg C): 112.71 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.93E-006 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00039 (Modified Grain method)

MP (exp database): 131 deg C

VP (exp database): 3.28E-08 mm Hg (4.37E-006 Pa) at 25 deg C

Subcooled liquid VP: 3.67E-007 mm Hg (25 deg C, exp database VP )

: 4.89E-005 Pa (25 deg C, exp database VP )

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 1e+006

log Kow used: -1.26 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 1e+006 mg/L (26 deg C)

Exper. Ref: BEILSTEIN

Water Sol (Exper. database match) = 3.64e+005 mg/L (20 deg C)

Exper. Ref: BEILSTEIN

Water Sol (Exper. database match) = 1e+006 mg/L (20 deg C)

Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

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 : 8.43E-013 atm-m3/mole (8.55E-008 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: 5.170E-013 atm-m3/mole (5.238E-008 Pa-m3/mole)

VP: 2.93E-006 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: -1.26 (exp database)

Log Kaw used: -10.463 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 9.203

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9878

Biowin2 (Non-Linear Model) : 0.9709

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.7920 (days )

Biowin4 (Primary Survey Model) : 4.5549 (hours-days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.8354

Biowin6 (MITI Non-Linear Model): 0.9053

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 1.2025

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): 4.89E-005 Pa (3.67E-007 mm Hg)

Log Koa (Koawin est ): 9.203

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

Mackay model : 0.0613

Octanol/air (Koa) model: 0.000392

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.689

Mackay model : 0.831

Octanol/air (Koa) model: 0.0304

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 8.3054 E-12 cm3/molecule-sec

Half-Life = 1.288 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 15.454 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.76 (Junge-Pankow, Mackay avg)

0.0304 (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 : 0.1115 L/kg (Kow method)

Log Koc: -0.953 (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) = -1.7362 days (HL = 0.01836 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.048 (BCF = 0.8955)

Log BAF Arnot-Gobas method (upper trophic) = -0.048 (BAF = 0.8955)

log Kow used: -1.26 (expkow database)

Volatilization from Water:

Henry LC: 8.43E-013 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 8.042E+008 hours (3.351E+007 days)

Half-Life from Model Lake : 8.774E+009 hours (3.656E+008 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 9.7e-005 30.9 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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