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CAS Num: 008062-14-4

SMILES : NS(=O)(=O)c1ccc(N=Nc2c(N)cc(N)c(N=Nc3ccc(S(N)(=O)=O)cc3)c2)cc1


MOL FOR: C18 H18 N8 O4 S2

MOL WT : 474.52

------------------------------ EPI SUMMARY (v4.00) --------------------------

Physical Property Inputs:

Water Solubility (mg/L): ------

Vapor Pressure (mm Hg) : ------

Henry LC (atm-m3/mole) : ------

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = 1.00

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

Boiling Pt (deg C): 725.90 (Adapted Stein & Brown method)

Melting Pt (deg C): 318.12 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.69E-017 (Modified Grain method)

VP (Pa, 25 deg C) : 2.25E-015 (Modified Grain method)

Subcooled liquid VP: 3.36E-014 mm Hg (25 deg C, Mod-Grain method)

: 4.48E-012 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 53.95

log Kow used: 1.00 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 10.033 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


Anilines (amino-meta)


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

Bond Method : 3.08E-023 atm-m3/mole (3.12E-018 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: 1.956E-019 atm-m3/mole (1.982E-014 Pa-m3/mole)

VP: 1.69E-017 mm Hg (source: MPBPVP)

WS: 54 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.00 (KowWin est)

Log Kaw used: -20.900 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 21.900

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : -0.4295

Biowin2 (Non-Linear Model) : 0.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 1.2799 (recalcitrant)

Biowin4 (Primary Survey Model) : 2.8408 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : -1.0245

Biowin6 (MITI Non-Linear Model): 0.0000

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.6739

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): 4.48E-012 Pa (3.36E-014 mm Hg)

Log Koa (Koawin est ): 21.900

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

Mackay model : 6.7E+005

Octanol/air (Koa) model: 1.95E+009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1

Mackay model : 1

Octanol/air (Koa) model: 1

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 200.0000 E-12 cm3/molecule-sec

Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.642 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

1 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2799 L/kg (MCI method)

Log Koc: 3.447 (MCI method)

Koc : 416.8 L/kg (Kow method)

Log Koc: 2.620 (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 v3.00):

Log BCF from regression-based method = 1.000 (BCF = 10 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.6439 days (HL = 0.0227 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.139 (BCF = 1.377)

Log BAF Arnot-Gobas method (upper trophic) = 0.139 (BAF = 1.377)

log Kow used: 1.00 (estimated)

Volatilization from Water:

Henry LC: 3.08E-023 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 4.141E+019 hours (1.725E+018 days)

Half-Life from Model Lake : 4.517E+020 hours (1.882E+019 days)

Removal In Wastewater Treatment:

Total removal: 1.89 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.79 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 3.54e-009 1.28 1000

Water 4.24 4.32e+003 1000

Soil 94.6 8.64e+003 1000

Sediment 1.16 3.89e+004 0

Persistence Time: 7.97e+003 hr

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