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CAS Number: 5307-14-2
SMILES : N(=O)(=O)c(c(N)ccc1N)c1
CHEM : 1,4-Benzenediamine, 2-nitro-
MOL FOR: C6 H7 N3 O2
MOL WT : 153.14
------------------------------ 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) = 0.55
Log Kow (Exper. database match) = 0.53
Exper. Ref: BRONAUGH,RL & CONGDON,ER (1984)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 326.23 (Adapted Stein & Brown method)
Melting Pt (deg C): 119.07 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.31E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00442 (Modified Grain method)
MP (exp database): 140 deg C
Subcooled liquid VP: 0.00048 mm Hg (25 deg C, Mod-Grain method)
: 0.0639 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.592e+004
log Kow used: 0.53 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3896.2 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Anilines (amino-para)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.81E-011 atm-m3/mole (5.89E-006 Pa-m3/mole)
Group Method: 7.39E-012 atm-m3/mole (7.48E-007 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: 2.573E-010 atm-m3/mole (2.607E-005 Pa-m3/mole)
VP: 3.31E-005 mm Hg (source: MPBPVP)
WS: 2.59E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.53 (exp database)
Log Kaw used: -8.624 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.154
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0979
Biowin2 (Non-Linear Model) : 0.0041
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4213 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3017 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.2218
Biowin6 (MITI Non-Linear Model): 0.0017
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2199
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): 0.064 Pa (0.00048 mm Hg)
Log Koa (Koawin est ): 9.154
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.69E-005
Octanol/air (Koa) model: 0.00035
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00169
Mackay model : 0.00374
Octanol/air (Koa) model: 0.0272
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 22.0414 E-12 cm3/molecule-sec
Half-Life = 0.485 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.823 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00271 (Junge-Pankow, Mackay avg)
0.0272 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 53.61 L/kg (MCI method)
Log Koc: 1.729 (MCI method)
Koc : 24.78 L/kg (Kow method)
Log Koc: 1.394 (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) = -1.9952 days (HL = 0.01011 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.002 (BCF = 0.995)
Log BAF Arnot-Gobas method (upper trophic) = -0.002 (BAF = 0.995)
log Kow used: 0.53 (expkow database)
Volatilization from Water:
Henry LC: 5.81E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.247E+007 hours (5.196E+005 days)
Half-Life from Model Lake : 1.36E+008 hours (5.668E+006 days)
Removal In Wastewater Treatment:
Total removal: 1.86 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.77 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 0.000537 11.6 1000
Water 21 900 1000
Soil 78.9 1.8e+003 1000
Sediment 0.0939 8.1e+003 0
Persistence Time: 1.48e+003 hr