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CAS Number: 62-23-7
SMILES : O=C(O)c(ccc(N(=O)(=O))c1)c1
CHEM : Benzoic acid, 4-nitro-
MOL FOR: C7 H5 N1 O4
MOL WT : 167.12
------------------------------ 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) = 1.69
Log Kow (Exper. database match) = 1.89
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 323.17 (Adapted Stein & Brown method)
Melting Pt (deg C): 115.94 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.53E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000338 (Modified Grain method)
MP (exp database): 242 deg C
Subcooled liquid VP: 0.000565 mm Hg (25 deg C, Mod-Grain method)
: 0.0754 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 628.5
log Kow used: 1.89 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 200 mg/L (15 deg C)
Exper. Ref: YALKOWSKY,SH & HE,Y (2003)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 820.69 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.28E-010 atm-m3/mole (4.33E-005 Pa-m3/mole)
Group Method: 3.79E-010 atm-m3/mole (3.84E-005 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: 8.852E-010 atm-m3/mole (8.969E-005 Pa-m3/mole)
VP: 2.53E-006 mm Hg (source: MPBPVP)
WS: 629 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.89 (exp database)
Log Kaw used: -7.757 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.647
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5398
Biowin2 (Non-Linear Model) : 0.6340
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7481 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5060 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4372
Biowin6 (MITI Non-Linear Model): 0.1447
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5059
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): 0.0753 Pa (0.000565 mm Hg)
Log Koa (Koawin est ): 9.647
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.98E-005
Octanol/air (Koa) model: 0.00109
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00144
Mackay model : 0.00318
Octanol/air (Koa) model: 0.0801
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 0.5865 E-12 cm3/molecule-sec
Half-Life = 18.238 Days (12-hr day; 1.5E6 OH/cm3)
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00231 (Junge-Pankow, Mackay avg)
0.0801 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 25.71 L/kg (MCI method)
Log Koc: 1.410 (MCI method)
Koc : 26.32 L/kg (Kow method)
Log Koc: 1.420 (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) = -0.7687 days (HL = 0.1703 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.874 (BCF = 7.478)
Log BAF Arnot-Gobas method (upper trophic) = 0.874 (BAF = 7.478)
log Kow used: 1.89 (expkow database)
Volatilization from Water:
Henry LC: 3.79E-010 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.997E+006 hours (8.321E+004 days)
Half-Life from Model Lake : 2.179E+007 hours (9.078E+005 days)
Removal In Wastewater Treatment:
Total removal: 2.16 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.06 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 0.00409 438 1000
Water 26.9 900 1000
Soil 73 1.8e+003 1000
Sediment 0.0843 8.1e+003 0
Persistence Time: 1.32e+003 hr