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CAS Number: 824-39-5
SMILES : N(=O)(=O)c1c(O([Na]))cccc1
CHEM : Phenol, 2-nitro-, sodium salt
MOL FOR: C6 H4 N1 O3 Na1
MOL WT : 161.09
------------------------------ 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) = -1.36
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 494.85 (Adapted Stein & Brown method)
Melting Pt (deg C): 210.19 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 5.33E-008 (Modified Grain method)
Subcooled liquid VP: 3.7E-008 mm Hg (25 deg C, Mod-Grain method)
: 4.94E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3.964e+005
log Kow used: -1.36 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1095 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.94E-009 atm-m3/mole (4.00E-004 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: 2.139E-016 atm-m3/mole (2.167E-011 Pa-m3/mole)
VP: 4E-010 mm Hg (source: MPBPVP)
WS: 3.96E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -1.36 (KowWin est)
Log Kaw used: -6.793 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.433
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): 4.93E-006 Pa (3.7E-008 mm Hg)
Log Koa (Koawin est ): 5.433
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.608
Octanol/air (Koa) model: 6.65E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.956
Mackay model : 0.98
Octanol/air (Koa) model: 5.32E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 2.6876 E-12 cm3/molecule-sec
Half-Life = 3.980 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 47.758 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.968 (Junge-Pankow, Mackay avg)
5.32E-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 : 3.621 L/kg (Kow method)
Log Koc: 0.559 (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) = -0.7840 days (HL = 0.1644 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.791 (BCF = 6.187)
Log BAF Arnot-Gobas method (upper trophic) = 0.791 (BAF = 6.187)
log Kow used: 1.79 (expkow database)
Volatilization from Water:
Henry LC: 3.94E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.886E+005 hours (7859 days)
Half-Life from Model Lake : 2.058E+006 hours (8.573E+004 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 0.747 95.5 1000
Water 18.6 360 1000
Soil 80.4 720 1000
Sediment 0.24 3.24e+003 0
Persistence Time: 691 hr