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CAS Number: 90648-73-0

SMILES : c1cc(c(cc1N)N(=O)(=O))NCCCO

CHEM :

MOL FOR: C9 H13 N3 O3

MOL WT : 211.22

------------------------------ 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) = 0.07

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

Boiling Pt (deg C): 384.71 (Adapted Stein & Brown method)

Melting Pt (deg C): 150.74 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.72E-008 (Modified Grain method)

VP (Pa, 25 deg C) : 3.63E-006 (Modified Grain method)

Subcooled liquid VP: 5.18E-007 mm Hg (25 deg C, Mod-Grain method)

: 6.91E-005 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 3.342e+004

log Kow used: 0.07 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 12642 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Anilines (Unhindered)

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

Bond Method : 8.22E-015 atm-m3/mole (8.33E-010 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: 2.262E-013 atm-m3/mole (2.292E-008 Pa-m3/mole)

VP: 2.72E-008 mm Hg (source: MPBPVP)

WS: 3.34E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: 0.07 (KowWin est)

Log Kaw used: -12.474 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 12.544

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.0332

Biowin2 (Non-Linear Model) : 0.0055

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.4529 (weeks-months)

Biowin4 (Primary Survey Model) : 3.3473 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : -0.0852

Biowin6 (MITI Non-Linear Model): 0.0031

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.0092

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): 6.91E-005 Pa (5.18E-007 mm Hg)

Log Koa (Koawin est ): 12.544

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

Mackay model : 0.0434

Octanol/air (Koa) model: 0.859

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.611

Mackay model : 0.777

Octanol/air (Koa) model: 0.986

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 31.6679 E-12 cm3/molecule-sec

Half-Life = 0.338 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 4.053 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.694 (Junge-Pankow, Mackay avg)

0.986 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 18.24 L/kg (MCI method)

Log Koc: 1.261 (MCI method)

Koc : 5.087 L/kg (Kow method)

Log Koc: 0.706 (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) = -2.2748 days (HL = 0.005312 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.038 (BCF = 0.9156)

Log BAF Arnot-Gobas method (upper trophic) = -0.038 (BAF = 0.9156)

log Kow used: 0.07 (estimated)

Volatilization from Water:

Henry LC: 8.22E-015 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.035E+011 hours (4.313E+009 days)

Half-Life from Model Lake : 1.129E+012 hours (4.705E+010 days)

Removal In Wastewater Treatment:

Total removal: 1.85 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.76 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 2.59e-007 8.11 1000

Water 30 900 1000

Soil 70 1.8e+003 1000

Sediment 0.0832 8.1e+003 0

Persistence Time: 1.25e+003 hr

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