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CAS Number: 831-52-7
SMILES : N(=O)(=O)c1cc(N)c(O([Na]))c(N(=O)(=O))c1
CHEM : Phenol, 2-amino-4,6-dinitro-, monosodium salt
MOL FOR: C6 H4 N3 O5 Na1
MOL WT : 221.11
------------------------------ 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) = -1.88
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 593.11 (Adapted Stein & Brown method)
Melting Pt (deg C): 256.09 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.36E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 4.48E-011 (Modified Grain method)
Subcooled liquid VP: 1.12E-010 mm Hg (25 deg C, Mod-Grain method)
: 1.49E-008 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: -1.88 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1184.4 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Anilines (Unhindered)
Polynitroanilines
Phenols
Polynitrophenols
Phenol Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.50E-015 atm-m3/mole (5.57E-010 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: 9.775E-020 atm-m3/mole (9.905E-015 Pa-m3/mole)
VP: 3.36E-013 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: -1.88 (KowWin est)
Log Kaw used: -12.648 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.768
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0753
Biowin2 (Non-Linear Model) : 0.0029
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3414 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2750 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.3325
Biowin6 (MITI Non-Linear Model): 0.0002
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0200
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): 1.49E-008 Pa (1.12E-010 mm Hg)
Log Koa (Koawin est ): 10.768
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 201
Octanol/air (Koa) model: 0.0144
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.535
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 0.7109 E-12 cm3/molecule-sec
Half-Life = 15.045 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)
0.535 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 226.5 L/kg (MCI method)
Log Koc: 2.355 (MCI method)
Koc : 2.942 L/kg (Kow method)
Log Koc: 0.469 (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) = -2.0457 days (HL = 0.009001 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.049 (BCF = 1.12)
Log BAF Arnot-Gobas method (upper trophic) = 0.049 (BAF = 1.12)
log Kow used: 0.93 (expkow database)
Volatilization from Water:
Henry LC: 5.5E-015 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.583E+011 hours (6.595E+009 days)
Half-Life from Model Lake : 1.727E+012 hours (7.195E+010 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 0.000604 361 1000
Water 14.1 900 1000
Soil 85.7 1.8e+003 1000
Sediment 0.185 8.1e+003 0
Persistence Time: 1.72e+003 hr