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CAS Number: 610-81-1

SMILES : Nc1c(N(=O)(=O))cc(O)cc1


MOL FOR: C6 H6 N2 O3

MOL WT : 154.13

------------------------------ 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) = 1.19

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 317.38 (Adapted Stein & Brown method)

Melting Pt (deg C): 109.67 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 3.52E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0047 (Modified Grain method)

Subcooled liquid VP: 0.000239 mm Hg (25 deg C, Mod-Grain method)

: 0.0319 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 7045

log Kow used: 1.19 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 3946.8 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Anilines (Aromatic Amines)


Phenol Amines

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 1.71E-011 atm-m3/mole (1.73E-006 Pa-m3/mole)

Group Method: 2.23E-012 atm-m3/mole (2.26E-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: 1.013E-009 atm-m3/mole (1.027E-004 Pa-m3/mole)

VP: 3.52E-005 mm Hg (source: MPBPVP)

WS: 7.05E+003 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 1.19 (KowWin est)

Log Kaw used: -9.155 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 10.345

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.2512

Biowin2 (Non-Linear Model) : 0.0638

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6104 (weeks-months)

Biowin4 (Primary Survey Model) : 3.4483 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : -0.0028

Biowin6 (MITI Non-Linear Model): 0.0090

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.1386

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): 0.0319 Pa (0.000239 mm Hg)

Log Koa (Koawin est ): 10.345

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 9.41E-005

Octanol/air (Koa) model: 0.00543

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00339

Mackay model : 0.00748

Octanol/air (Koa) model: 0.303

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 9.4019 E-12 cm3/molecule-sec

Half-Life = 1.138 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 13.652 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.00543 (Junge-Pankow, Mackay avg)

0.303 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 142.9 L/kg (MCI method)

Log Koc: 2.155 (MCI method)

Koc : 88.64 L/kg (Kow method)

Log Koc: 1.948 (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 = 0.450 (BCF = 2.821 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.9795 days (HL = 0.01048 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.125 (BCF = 1.332)

Log BAF Arnot-Gobas method (upper trophic) = 0.125 (BAF = 1.332)

log Kow used: 1.19 (estimated)

Volatilization from Water:

Henry LC: 1.71E-011 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 4.251E+007 hours (1.771E+006 days)

Half-Life from Model Lake : 4.637E+008 hours (1.932E+007 days)

Removal In Wastewater Treatment:

Total removal: 1.91 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.82 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 0.000141 27.3 1000

Water 15.6 900 1000

Soil 84.2 1.8e+003 1000

Sediment 0.139 8.1e+003 0

Persistence Time: 1.66e+003 hr

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