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CAS Number: 6556-11-2
SMILES : O=C(c3cccnc3)OC4C(OC(=O)c6cnccc6)C(OC(=O)c7cccnc7)C(OC(=O)c2cccnc2)C(
C4OC(=O)c5cccnc5)OC(=O)c1cccnc1
CHEM : INOSITOL NIACINATE
MOL FOR: C42 H30 N6 O12
MOL WT : 810.74
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 1.58
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 907.76 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.08E-021 (Modified Grain method)
VP (Pa, 25 deg C) : 1.43E-019 (Modified Grain method)
MP (exp database): 254.6 deg C
Subcooled liquid VP: 3.42E-019 mm Hg (25 deg C, Mod-Grain method)
: 4.57E-017 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.2853
log Kow used: 1.58 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0065392 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.38E-039 atm-m3/mole (7.47E-034 Pa-m3/mole)
Group Method: 2.94E-043 atm-m3/mole (2.98E-038 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 4.038E-021 atm-m3/mole (4.092E-016 Pa-m3/mole)
VP: 1.08E-021 mm Hg (source: MPBPVP)
WS: 0.285 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.58 (KowWin est)
Log Kaw used: -36.520 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 38.100
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4792
Biowin2 (Non-Linear Model) : 0.9979
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 0.9638 (recalcitrant)
Biowin4 (Primary Survey Model) : 3.9394 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4335
Biowin6 (MITI Non-Linear Model): 0.0011
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 3.6600
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): 4.56E-017 Pa (3.42E-019 mm Hg)
Log Koa (Koawin est ): 38.100
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.58E+010
Octanol/air (Koa) model: 3.09E+025
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 30.2000 E-12 cm3/molecule-sec
Half-Life = 0.354 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.250 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1E+010 L/kg (MCI method)
Log Koc: 11.412 (MCI method)
Koc : 532.2 L/kg (Kow method)
Log Koc: 2.726 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 5.650E-002 L/mol-sec
Kb Half-Life at pH 8: 141.981 days
Kb Half-Life at pH 7: 3.887 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 0.708 (BCF = 5.105 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -6.6383 days (HL = 2.3e-007 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.196 (BCF = 1.571)
Log BAF Arnot-Gobas method (upper trophic) = 0.196 (BAF = 1.571)
log Kow used: 1.58 (estimated)
Volatilization from Water:
Henry LC: 2.94E-043 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 5.67E+039 hours (2.363E+038 days)
Half-Life from Model Lake : 6.186E+040 hours (2.577E+039 days)
Removal In Wastewater Treatment:
Total removal: 2.00 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.91 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 1.35e-025 8.5 1000
Water 0.548 4.32e+003 1000
Soil 52.1 8.64e+003 1000
Sediment 47.4 3.89e+004 0
Persistence Time: 1.51e+004 hr