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CAS Number: 846-70-8
SMILES : c12c(O([Na]))c(N(=O)(=O))cc(N(=O)(=O))c1ccc(S(=O)(=O)O([Na]))c2
CHEM : 2-Naphthalenesulfonic acid, 8-hydroxy-5,7-dinitro-, disodium salt
MOL FOR: C10 H4 N2 O8 S1 Na2
MOL WT : 358.19
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = -5.31
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 716.76 (Adapted Stein & Brown method)
Melting Pt (deg C): 313.85 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.37E-017 (Modified Grain method)
VP (Pa, 25 deg C) : 4.49E-015 (Modified Grain method)
Subcooled liquid VP: 5.93E-014 mm Hg (25 deg C, Mod-Grain method)
: 7.9E-012 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: -5.31 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.077 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Dinitrobenzenes
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.13E-019 atm-m3/mole (7.22E-014 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: 1.588E-023 atm-m3/mole (1.609E-018 Pa-m3/mole)
VP: 3.37E-017 mm Hg (source: MPBPVP)
WS: 1E+006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -5.31 (KowWin est)
Log Kaw used: -16.535 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.225
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.1201
Biowin2 (Non-Linear Model) : 0.0014
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3642 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2389 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.4786
Biowin6 (MITI Non-Linear Model): 0.0001
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2699
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): 7.91E-012 Pa (5.93E-014 mm Hg)
Log Koa (Koawin est ): 11.225
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.79E+005
Octanol/air (Koa) model: 0.0412
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.767
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 0.1558 E-12 cm3/molecule-sec
Half-Life = 68.668 Days (12-hr day; 1.5E6 OH/cm3)
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
0.767 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 349.1 L/kg (MCI method)
Log Koc: 2.543 (MCI method)
Koc : 0.03917 L/kg (Kow method)
Log Koc: -1.407 (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) = -2.1549 days (HL = 0.006999 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.043 (BCF = 0.9059)
Log BAF Arnot-Gobas method (upper trophic) = -0.043 (BAF = 0.9059)
log Kow used: -0.26 (estimated)
Volatilization from Water:
Henry LC: 7.13E-019 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.554E+015 hours (6.475E+013 days)
Half-Life from Model Lake : 1.695E+016 hours (7.064E+014 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 0.000204 1.65e+003 1000
Water 13.1 900 1000
Soil 86.6 1.8e+003 1000
Sediment 0.256 8.1e+003 0
Persistence Time: 1.77e+003 hr