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CAS Number: 83-86-3

SMILES : O=P(OC(C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(O)O)C1OP(=O)(O

)O)(O)O

CHEM : myo-Inositol, hexakis(dihydrogen phosphate)

MOL FOR: C6 H18 O24 P6

MOL WT : 660.04

------------------------------ EPI SUMMARY (v4.10) --------------------------

Henry LC (atm-m3/mole) : ------

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Water Solubility (mg/L): ------

Physical Property Inputs:

Vapor Pressure (mm Hg) : ------

Melting Point (deg C) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.68 estimate) = -6.54

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

Boiling Pt (deg C): 480.00 (Adapted Stein & Brown method)

Melting Pt (deg C): 90.27 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 8.76E-011 (Modified Grain method)

VP (Pa, 25 deg C) : 1.17E-008 (Modified Grain method)

MP (exp database): < 25 deg C

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

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

log Kow used: -6.54 (estimated)

no-melting pt equation used

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

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

Bond Method : Incomplete

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: 7.608E-017 atm-m3/mole (7.709E-012 Pa-m3/mole)

VP: 8.76E-011 mm Hg (source: MPBPVP)

WS: 1E+006 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Can Not Estimate (can not calculate HenryLC)

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.4333

Biowin2 (Non-Linear Model) : 0.0017

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 1.7406 (recalcitrant)

Biowin4 (Primary Survey Model) : 2.8955 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : -1.1768

Biowin6 (MITI Non-Linear Model): 0.0000

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 1.0728

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 1.17E-008 Pa (8.76E-011 mm Hg)

Log Koa (): not available

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

Mackay model : 257

Octanol/air (Koa) model: not available

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1

Mackay model : 1

Octanol/air (Koa) model: not available

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 362.6882 E-12 cm3/molecule-sec

Half-Life = 0.029 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 21.233 Min

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

1 (Junge-Pankow, Mackay avg)

not available (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.671E+007 L/kg (MCI method)

Log Koc: 7.223 (MCI method)

Koc : 0.002576 L/kg (Kow method)

Log Koc: -2.589 (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) = -5.1650 days (HL = 6.839e-006 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: -6.54 (estimated)

Volatilization from Water:

Henry LC: 7.61E-017 atm-m3/mole (calculated from VP/WS)

Half-Life from Model River: 1.977E+013 hours (8.238E+011 days)

Half-Life from Model Lake : 2.157E+014 hours (8.987E+012 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 1.6e-007 0.708 1000

Water 0.566 4.32e+003 1000

Soil 52.3 8.64e+003 1000

Sediment 47.1 3.89e+004 0

Persistence Time: 1.51e+004 hr

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