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CAS Number: 29039-00-7

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

CHEM :

MOL FOR: C7 H14 O8

MOL WT : 226.18

------------------------------ 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) = -2.32

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

Boiling Pt (deg C): 461.40 (Adapted Stein & Brown method)

Melting Pt (deg C): 193.80 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.07E-011 (Modified Grain method)

VP (Pa, 25 deg C) : 2.76E-009 (Modified Grain method)

MP (exp database): 146.5 deg C

Subcooled liquid VP: 3.53E-010 mm Hg (25 deg C, Mod-Grain method)

: 4.71E-008 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: -2.32 (estimated)

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 : 2.30E-014 atm-m3/mole (2.33E-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: 6.160E-018 atm-m3/mole (6.242E-013 Pa-m3/mole)

VP: 2.07E-011 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: -2.32 (KowWin est)

Log Kaw used: -12.027 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 9.707

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.6649

Biowin2 (Non-Linear Model) : 0.9992

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 4.0238 (days )

Biowin4 (Primary Survey Model) : 4.6837 (hours-days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.9833

Biowin6 (MITI Non-Linear Model): 0.9563

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 1.0162

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): 4.71E-008 Pa (3.53E-010 mm Hg)

Log Koa (Koawin est ): 9.707

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

Mackay model : 63.7

Octanol/air (Koa) model: 0.00125

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1

Mackay model : 1

Octanol/air (Koa) model: 0.0909

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 52.7350 E-12 cm3/molecule-sec

Half-Life = 0.203 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.434 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

1 (Junge-Pankow, Mackay avg)

0.0909 (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 : 0.01121 L/kg (Kow method)

Log Koc: -1.950 (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) = -3.7507 days (HL = 0.0001775 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: -2.32 (estimated)

Volatilization from Water:

Henry LC: 2.3E-014 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3.828E+010 hours (1.595E+009 days)

Half-Life from Model Lake : 4.176E+011 hours (1.74E+010 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 0.00232 4.87 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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