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CAS Number: 3615-82-5

SMILES : C1(OP(O[Ca]5)(O5)=O)C(OP(O)(O)=O)C(OP(O)(O)=O)C(OP(O)(O)=O)C(OP(O)(O)

=O)C1OP(O[Mg]6)(O6)=O

CHEM : myo-Inositol, hexakis(dihydrogen phosphate), calcium magnesium salt

MOL FOR: C6 H14 O24 P6 Ca1 Mg1

MOL WT : 720.39

------------------------------ EPI SUMMARY (v4.11) --------------------------

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) = -10.11

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): 2.06E-011 (Modified Grain method)

VP (Pa, 25 deg C) : 2.74E-009 (Modified Grain method)

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

: 1.17E-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: -10.11 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

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

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

SHOULD NOT BE PROFILED

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: 1.953E-017 atm-m3/mole (1.979E-012 Pa-m3/mole)

VP: 2.06E-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) : 0.4046

Biowin2 (Non-Linear Model) : 0.0007

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 1.6072 (recalcitrant)

Biowin4 (Primary Survey Model) : 2.8084 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : -1.3564

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 = 362.1282 E-12 cm3/molecule-sec

Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 21.266 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 : 9.123E+007 L/kg (MCI method)

Log Koc: 7.960 (MCI method)

Koc : 2.731E-005 L/kg (Kow method)

Log Koc: -4.564 (Kow method)

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) = -6.4154 days (HL = 3.843e-007 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: -10.11 (estimated)

Volatilization from Water:

Henry LC: 1.95E-017 atm-m3/mole (calculated from VP/WS)

Half-Life from Model River: 8.048E+013 hours (3.353E+012 days)

Half-Life from Model Lake : 8.779E+014 hours (3.658E+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 1.74e-007 0.709 1000

Water 0.551 4.32e+003 1000

Soil 52.1 8.64e+003 1000

Sediment 47.3 3.89e+004 0

Persistence Time: 1.51e+004 hr

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