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CAS Num: 006485-39-8

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

CHEM :

MOL FOR: C6 H12 O7

MOL WT : 196.16

------------------------------ 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) = -1.87

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

Boiling Pt (deg C): 417.09 (Adapted Stein & Brown method)

Melting Pt (deg C): 161.68 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 8.17E-010 (Modified Grain method)

VP (Pa, 25 deg C) : 1.09E-007 (Modified Grain method)

MP (exp database): 131 deg C

Subcooled liquid VP: 9.42E-009 mm Hg (25 deg C, Mod-Grain method)

: 1.26E-006 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: -1.87 (estimated)

no-melting pt equation used

Water Sol (Exper. database match) = 3.16e+005 mg/L (25 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 : 4.74E-013 atm-m3/mole (4.81E-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: 2.109E-016 atm-m3/mole (2.137E-011 Pa-m3/mole)

VP: 8.17E-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: -1.87 (KowWin est)

Log Kaw used: -10.713 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.843

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.5205

Biowin2 (Non-Linear Model) : 0.9984

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.9301 (days )

Biowin4 (Primary Survey Model) : 4.5975 (hours-days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.9622

Biowin6 (MITI Non-Linear Model): 0.9547

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 1.0493

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): 1.26E-006 Pa (9.42E-009 mm Hg)

Log Koa (Koawin est ): 8.843

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

Mackay model : 2.39

Octanol/air (Koa) model: 0.000171

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.989

Mackay model : 0.995

Octanol/air (Koa) model: 0.0135

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 42.3224 E-12 cm3/molecule-sec

Half-Life = 0.253 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.033 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.992 (Junge-Pankow, Mackay avg)

0.0135 (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 : 0.01988 L/kg (Kow method)

Log Koc: -1.702 (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) = -3.2817 days (HL = 0.0005227 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8933)

Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8933)

log Kow used: -1.87 (estimated)

Volatilization from Water:

Henry LC: 4.74E-013 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.73E+009 hours (7.208E+007 days)

Half-Life from Model Lake : 1.887E+010 hours (7.864E+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 0.00257 6.06 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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