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CAS Number: 88-75-5
SMILES : N(=O)(=O)c(c(O)ccc1)c1
CHEM : Phenol, 2-nitro-
MOL FOR: C6 H5 N1 O3
MOL WT : 139.11
------------------------------ 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) = 1.91
Log Kow (Exper. database match) = 1.79
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 261.49 (Adapted Stein & Brown method)
Melting Pt (deg C): 70.76 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0477 (Modified Grain method)
VP (Pa, 25 deg C) : 6.36 (Modified Grain method)
MP (exp database): 44.8 deg C
BP (exp database): 216 deg C
VP (exp database): 1.13E-01 mm Hg (1.51E+001 Pa) at 25 deg C
Subcooled liquid VP: 0.177 mm Hg (25 deg C, exp database VP )
: 23.6 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2500
log Kow used: 1.79 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 2500 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1711.9 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.99E-006 atm-m3/mole (7.09E-001 Pa-m3/mole)
Group Method: 5.48E-009 atm-m3/mole (5.55E-004 Pa-m3/mole)
Exper Database: 1.28E-05 atm-m3/mole (1.30E+000 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: 3.492E-006 atm-m3/mole (3.539E-001 Pa-m3/mole)
VP: 0.0477 mm Hg (source: MPBPVP)
WS: 2.5E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.79 (exp database)
Log Kaw used: -3.281 (exp database)
Log Koa (KOAWIN v1.10 estimate): 5.071
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4921
Biowin2 (Non-Linear Model) : 0.3620
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7785 (weeks )
Biowin4 (Primary Survey Model) : 3.5783 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2078
Biowin6 (MITI Non-Linear Model): 0.0509
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3210
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): 23.6 Pa (0.177 mm Hg)
Log Koa (Koawin est ): 5.071
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.27E-007
Octanol/air (Koa) model: 2.89E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.59E-006
Mackay model : 1.02E-005
Octanol/air (Koa) model: 2.31E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 4.3052 E-12 cm3/molecule-sec
Half-Life = 2.484 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 29.813 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
7.38E-006 (Junge-Pankow, Mackay avg)
2.31E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 296.7 L/kg (MCI method)
Log Koc: 2.472 (MCI method)
Koc : 200 L/kg (Kow method)
Log Koc: 2.301 (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 = 0.848 (BCF = 7.048 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.2004 days (HL = 0.06304 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.691 (BCF = 4.912)
Log BAF Arnot-Gobas method (upper trophic) = 0.691 (BAF = 4.912)
log Kow used: 1.79 (expkow database)
Volatilization from Water:
Henry LC: 1.28E-005 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 55.15 hours (2.298 days)
Half-Life from Model Lake : 700.6 hours (29.19 days)
Removal In Wastewater Treatment:
Total removal: 2.79 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.99 percent
Total to Air: 0.71 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 5.58 285 1000
Water 24.4 360 1000
Soil 69.7 720 1000
Sediment 0.315 3.24e+003 0
Persistence Time: 481 hr