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CAS Number: 576-37-4

SMILES : O1C(C(=O)O)C(O)C(O)C(O)C1O

CHEM :

MOL FOR: C6 H10 O7

MOL WT : 194.14

------------------------------ 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) = -2.72

Log Kow (Exper. database match) = -2.57

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

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

Boiling Pt (deg C): 408.06 (Adapted Stein & Brown method)

Melting Pt (deg C): 160.70 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 6.61E-010 (Modified Grain method)

VP (Pa, 25 deg C) : 8.81E-008 (Modified Grain method)

MP (exp database): 165 deg C

Subcooled liquid VP: 1.82E-008 mm Hg (25 deg C, Mod-Grain method)

: 2.43E-006 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

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

log Kow used: -2.57 (expkow database)

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:

Neutral Organics-acid

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

Bond Method : 1.05E-017 atm-m3/mole (1.07E-012 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: 1.689E-016 atm-m3/mole (1.711E-011 Pa-m3/mole)

VP: 6.61E-010 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: -2.57 (exp database)

Log Kaw used: -15.367 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 12.797

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0154

Biowin2 (Non-Linear Model) : 0.8740

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.7660 (days )

Biowin4 (Primary Survey Model) : 4.4613 (hours-days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 1.0240

Biowin6 (MITI Non-Linear Model): 0.7888

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 1.4939

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): 2.43E-006 Pa (1.82E-008 mm Hg)

Log Koa (Koawin est ): 12.797

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

Mackay model : 1.24

Octanol/air (Koa) model: 1.54

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.978

Mackay model : 0.99

Octanol/air (Koa) model: 0.992

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 93.7600 E-12 cm3/molecule-sec

Half-Life = 0.114 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.369 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.984 (Junge-Pankow, Mackay avg)

0.992 (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 : 0.006618 L/kg (Kow method)

Log Koc: -2.179 (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 v3.01):

Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -2.6509 days (HL = 0.002234 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8931)

Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8931)

log Kow used: -2.57 (expkow database)

Volatilization from Water:

Henry LC: 1.05E-017 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 7.769E+013 hours (3.237E+012 days)

Half-Life from Model Lake : 8.476E+014 hours (3.532E+013 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 7.17e-008 2.74 1000

Water 24.4 55.9 1000

Soil 75.6 112 1000

Sediment 0.0362 503 0

Persistence Time: 126 hr

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