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CAS Number: 125401-92-5
SMILES : n1c(OC)cc(OC)nc1Oc2cccc(Oc3nc(OC)cc(OC)n3)c2C(=O)O([Na])
CHEM : KIH-2023 (sodium salt)
MOL FOR: C19 H17 N4 O8 Na1
MOL WT : 452.36
------------------------------ EPI SUMMARY (v4.11) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = -1.80
Log Kow (Exper. database match) = -1.03
Exper. Ref: TOMLIN,C (1997)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 773.67 (Adapted Stein & Brown method)
Melting Pt (deg C): 340.43 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.42E-019 (Modified Grain method)
VP (Pa, 25 deg C) : 5.89E-017 (Modified Grain method)
Subcooled liquid VP: 1.71E-015 mm Hg (25 deg C, Mod-Grain method)
: 2.28E-013 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 534.5
log Kow used: -1.03 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 136.41 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.08E-016 atm-m3/mole (1.09E-011 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: 4.922E-022 atm-m3/mole (4.987E-017 Pa-m3/mole)
VP: 4.42E-019 mm Hg (source: MPBPVP)
WS: 535 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -1.03 (exp database)
Log Kaw used: -14.355 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.325
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.5110
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.9872 (months )
Biowin4 (Primary Survey Model) : 3.6973 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.0229
Biowin6 (MITI Non-Linear Model): 0.7615
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.3743
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): 2.28E-013 Pa (1.71E-015 mm Hg)
Log Koa (Koawin est ): 13.325
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.32E+007
Octanol/air (Koa) model: 5.19
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.998
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 155.8253 E-12 cm3/molecule-sec
Half-Life = 0.069 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.824 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
0.998 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.679E+004 L/kg (MCI method)
Log Koc: 4.225 (MCI method)
Koc : 3.124 L/kg (Kow method)
Log Koc: 0.495 (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) = -0.8461 days (HL = 0.1425 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.390 (BCF = 2.453)
Log BAF Arnot-Gobas method (upper trophic) = 0.390 (BAF = 2.453)
log Kow used: 1.25 (estimated)
Volatilization from Water:
Henry LC: 1.08E-016 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.153E+013 hours (4.804E+011 days)
Half-Life from Model Lake : 1.258E+014 hours (5.241E+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 0.0353 1.65 1000
Water 10.8 1.44e+003 1000
Soil 75.4 2.88e+003 1000
Sediment 13.8 1.3e+004 0
Persistence Time: 1.99e+003 hr