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CAS Num: 032449-92-6

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

CHEM : D-Glucuronic acid, G-lactone

MOL FOR: C6 H8 O6

MOL WT : 176.13

------------------------------ 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) = -2.60

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

Boiling Pt (deg C): 379.78 (Adapted Stein & Brown method)

Melting Pt (deg C): 126.78 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 3.71E-009 (Modified Grain method)

VP (Pa, 25 deg C) : 4.94E-007 (Modified Grain method)

MP (exp database): 177.5 deg C

Subcooled liquid VP: 1.42E-007 mm Hg (25 deg C, Mod-Grain method)

: 1.9E-005 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: -2.60 (estimated)

no-melting pt equation used

Water Sol (Exper. database match) = 2.57e+005 mg/L (21 deg C)

Exper. Ref: BEILSTEIN

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1e+006 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Aldehydes (Mono)

Esters

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

Bond Method : 1.12E-007 atm-m3/mole (1.13E-002 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: 8.598E-016 atm-m3/mole (8.712E-011 Pa-m3/mole)

VP: 3.71E-009 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: -2.60 (KowWin est)

Log Kaw used: -5.339 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 2.739

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.5987

Biowin2 (Non-Linear Model) : 1.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.4524 (days-weeks )

Biowin4 (Primary Survey Model) : 4.4076 (hours-days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 1.4134

Biowin6 (MITI Non-Linear Model): 0.9943

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 1.4813

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): 1.89E-005 Pa (1.42E-007 mm Hg)

Log Koa (Koawin est ): 2.739

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

Mackay model : 0.158

Octanol/air (Koa) model: 1.35E-010

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.851

Mackay model : 0.927

Octanol/air (Koa) model: 1.08E-008

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 45.2047 E-12 cm3/molecule-sec

Half-Life = 0.237 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.839 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.889 (Junge-Pankow, Mackay avg)

1.08E-008 (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 : 0.0234 L/kg (Kow method)

Log Koc: -1.631 (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) = -3.6385 days (HL = 0.0002299 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)

Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.893)

log Kow used: -2.60 (estimated)

Volatilization from Water:

Henry LC: 1.12E-007 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 6939 hours (289.1 days)

Half-Life from Model Lake : 7.581E+004 hours (3159 days)

Removal In Wastewater Treatment:

Total removal: 1.85 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.75 percent

Total to Air: 0.01 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.768 5.68 1000

Water 35.1 208 1000

Soil 64.1 416 1000

Sediment 0.0739 1.87e+003 0

Persistence Time: 278 hr

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