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CAS Number: 99-30-9
SMILES : N(=O)(=O)c(cc(c(N)c1CL)CL)c1
CHEM : Benzenamine, 2,6-dichloro-4-nitro-
MOL FOR: C6 H4 CL2 N2 O2
MOL WT : 207.02
------------------------------ 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) = 2.76
Log Kow (Exper. database match) = 2.80
Exper. Ref: TOMLIN,C (1997)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 320.34 (Adapted Stein & Brown method)
Melting Pt (deg C): 113.77 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.2E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00159 (Modified Grain method)
MP (exp database): 191 deg C
VP (exp database): 1.20E-06 mm Hg (1.60E-004 Pa) at 20 deg C
Subcooled liquid VP: 5.26E-005 mm Hg (20 deg C, exp database VP )
: 0.00701 Pa (20 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 163.6
log Kow used: 2.80 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 7 mg/L (20 deg C)
Exper. Ref: WORTHING,CR & WALKER,SB (1987)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 115.57 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Anilines (Aromatic Amines)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.12E-009 atm-m3/mole (4.18E-004 Pa-m3/mole)
Group Method: 1.31E-008 atm-m3/mole (1.33E-003 Pa-m3/mole)
Exper Database: 4.67E-08 atm-m3/mole (4.73E-003 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: 1.998E-008 atm-m3/mole (2.024E-003 Pa-m3/mole)
VP: 1.2E-005 mm Hg (source: MPBPVP)
WS: 164 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.80 (exp database)
Log Kaw used: -5.719 (exp database)
Log Koa (KOAWIN v1.10 estimate): 8.519
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.2546
Biowin2 (Non-Linear Model) : 0.0002
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0240 (months )
Biowin4 (Primary Survey Model) : 3.0016 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.2202
Biowin6 (MITI Non-Linear Model): 0.0007
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6512
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): 0.00701 Pa (5.26E-005 mm Hg)
Log Koa (Koawin est ): 8.519
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000428
Octanol/air (Koa) model: 8.11E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0152
Mackay model : 0.0331
Octanol/air (Koa) model: 0.00645
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 0.1381 E-12 cm3/molecule-sec
Half-Life = 77.436 Days (12-hr day; 1.5E6 OH/cm3)
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0242 (Junge-Pankow, Mackay avg)
0.00645 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1947 L/kg (MCI method)
Log Koc: 3.289 (MCI method)
Koc : 1829 L/kg (Kow method)
Log Koc: 3.262 (Kow method)
Experimental Log Koc: 3 (database)
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 = 1.514 (BCF = 32.69 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6574 days (HL = 0.2201 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.577 (BCF = 37.73)
Log BAF Arnot-Gobas method (upper trophic) = 1.577 (BAF = 37.73)
log Kow used: 2.80 (expkow database)
Volatilization from Water:
Henry LC: 4.67E-008 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 1.804E+004 hours (751.7 days)
Half-Life from Model Lake : 1.969E+005 hours (8205 days)
Removal In Wastewater Treatment:
Total removal: 4.31 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 4.20 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 0.192 1.86e+003 1000
Water 9.44 1.44e+003 1000
Soil 89.1 2.88e+003 1000
Sediment 1.27 1.3e+004 0
Persistence Time: 2.67e+003 hr