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CAS Number: 68239-82-7
SMILES : OS(=O)(=O)ONc1cc(N)c(N(=O)(=O))cc1
CHEM : 1,2-Benzenediamine, 4-nitro-, sulfate (1:1)
MOL FOR: C6 H7 N3 O6 S1
MOL WT : 249.20
------------------------------ 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) = -1.95
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 452.69 (Adapted Stein & Brown method)
Melting Pt (deg C): 190.50 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.31E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 1.24E-008 (Modified Grain method)
Subcooled liquid VP: 5.05E-009 mm Hg (25 deg C, Mod-Grain method)
: 6.74E-007 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: -1.95 (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:
Aliphatic Amines
Anilines (Unhindered)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.51E-016 atm-m3/mole (3.56E-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: 3.053E-017 atm-m3/mole (3.093E-012 Pa-m3/mole)
VP: 9.31E-011 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: -1.95 (KowWin est)
Log Kaw used: -13.843 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.893
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0901
Biowin2 (Non-Linear Model) : 0.0071
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3439 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2714 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.3499
Biowin6 (MITI Non-Linear Model): 0.0004
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0579
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): 6.73E-007 Pa (5.05E-009 mm Hg)
Log Koa (Koawin est ): 11.893
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.46
Octanol/air (Koa) model: 0.192
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.994
Mackay model : 0.997
Octanol/air (Koa) model: 0.939
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 200.1400 E-12 cm3/molecule-sec
Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.641 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.996 (Junge-Pankow, Mackay avg)
0.939 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 37.15 L/kg (MCI method)
Log Koc: 1.570 (MCI method)
Koc : 1.527 L/kg (Kow method)
Log Koc: 0.184 (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) = -2.7143 days (HL = 0.001931 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8932)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8932)
log Kow used: -1.95 (estimated)
Volatilization from Water:
Henry LC: 3.51E-016 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.633E+012 hours (1.097E+011 days)
Half-Life from Model Lake : 2.873E+013 hours (1.197E+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 7.67e-007 1.28 1000
Water 23.8 900 1000
Soil 76.1 1.8e+003 1000
Sediment 0.0875 8.1e+003 0
Persistence Time: 1.4e+003 hr