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CAS Number: 23918-98-1

SMILES : c1nc2c(c(n1)N)ncn2CC(C(C(=O)O)O)O

CHEM :

MOL FOR: C9 H11 N5 O4

MOL WT : 253.22

------------------------------ 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) = -1.10

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

Boiling Pt (deg C): 530.37 (Adapted Stein & Brown method)

Melting Pt (deg C): 226.78 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 4.42E-014 (Modified Grain method)

VP (Pa, 25 deg C) : 5.89E-012 (Modified Grain method)

Subcooled liquid VP: 6.46E-012 mm Hg (25 deg C, Mod-Grain method)

: 8.61E-010 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 2.406e+004

log Kow used: -1.10 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1e+006 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Anilines (Unhindered)-acid

Imidazoles-acid

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

Bond Method : 1.12E-019 atm-m3/mole (1.13E-014 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: 6.121E-019 atm-m3/mole (6.202E-014 Pa-m3/mole)

VP: 4.42E-014 mm Hg (source: MPBPVP)

WS: 2.41E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: -1.10 (KowWin est)

Log Kaw used: -17.339 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 16.239

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7834

Biowin2 (Non-Linear Model) : 0.5950

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1892 (weeks )

Biowin4 (Primary Survey Model) : 4.0185 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2691

Biowin6 (MITI Non-Linear Model): 0.0833

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5140

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): 8.61E-010 Pa (6.46E-012 mm Hg)

Log Koa (Koawin est ): 16.239

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

Mackay model : 3.48E+003

Octanol/air (Koa) model: 4.26E+003

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 = 218.4852 E-12 cm3/molecule-sec

Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.587 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 : 10 L/kg (MCI method)

Log Koc: 1.000 (MCI method)

Koc : 0.3321 L/kg (Kow method)

Log Koc: -0.479 (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) = -2.9599 days (HL = 0.001097 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.048 (BCF = 0.8945)

Log BAF Arnot-Gobas method (upper trophic) = -0.048 (BAF = 0.8945)

log Kow used: -1.10 (estimated)

Volatilization from Water:

Henry LC: 1.12E-019 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 8.318E+015 hours (3.466E+014 days)

Half-Life from Model Lake : 9.075E+016 hours (3.781E+015 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 4.91e-007 1.18 1000

Water 30.6 360 1000

Soil 69.4 720 1000

Sediment 0.0688 3.24e+003 0

Persistence Time: 640 hr

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