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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

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