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CAS Number: 6358-09-4
SMILES : N(=O)(=O)c(cc(N)c(O)c1CL)c1
CHEM : Phenol, 2-amino-6-chloro-4-nitro-
MOL FOR: C6 H5 CL1 N2 O3
MOL WT : 188.57
------------------------------ 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) = 1.64
Log Kow (Exper. database match) = 1.53
Exper. Ref: HANSCH,C & LEO,AJ (1985)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 338.07 (Adapted Stein & Brown method)
Melting Pt (deg C): 127.83 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.69E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000892 (Modified Grain method)
Subcooled liquid VP: 7.12E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00949 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2466
log Kow used: 1.53 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 981.64 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Anilines (Unhindered)
Phenols
Phenol Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.79E-013 atm-m3/mole (5.87E-008 Pa-m3/mole)
Group Method: 1.90E-012 atm-m3/mole (1.92E-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: 6.731E-010 atm-m3/mole (6.820E-005 Pa-m3/mole)
VP: 6.69E-006 mm Hg (source: MPBPVP)
WS: 2.47E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.53 (exp database)
Log Kaw used: -10.626 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.156
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0524
Biowin2 (Non-Linear Model) : 0.0055
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3277 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2333 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.1073
Biowin6 (MITI Non-Linear Model): 0.0024
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1682
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): 0.00949 Pa (7.12E-005 mm Hg)
Log Koa (Koawin est ): 12.156
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000316
Octanol/air (Koa) model: 0.352
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0113
Mackay model : 0.0247
Octanol/air (Koa) model: 0.966
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 4.6951 E-12 cm3/molecule-sec
Half-Life = 2.278 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 27.337 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.018 (Junge-Pankow, Mackay avg)
0.966 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 234 L/kg (MCI method)
Log Koc: 2.369 (MCI method)
Koc : 136.7 L/kg (Kow method)
Log Koc: 2.136 (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 = 0.676 (BCF = 4.748 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.8510 days (HL = 0.01409 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.294 (BCF = 1.967)
Log BAF Arnot-Gobas method (upper trophic) = 0.294 (BAF = 1.967)
log Kow used: 1.53 (expkow database)
Volatilization from Water:
Henry LC: 1.9E-012 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 4.232E+008 hours (1.763E+007 days)
Half-Life from Model Lake : 4.616E+009 hours (1.923E+008 days)
Removal In Wastewater Treatment:
Total removal: 1.98 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.89 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 1.52e-005 54.7 1000
Water 14 900 1000
Soil 85.8 1.8e+003 1000
Sediment 0.189 8.1e+003 0
Persistence Time: 1.73e+003 hr