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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