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CAS Number: 156-86-5

SMILES : C(CCN=C(N)N)CC(C(=O)O)N

CHEM :

MOL FOR: C7 H16 N4 O2

MOL WT : 188.23

------------------------------ 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) = -3.43

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

Boiling Pt (deg C): 429.99 (Adapted Stein & Brown method)

Melting Pt (deg C): 296.73 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.44E-009 (Modified Grain method)

VP (Pa, 25 deg C) : 1.92E-007 (Modified Grain method)

Subcooled liquid VP: 1.53E-006 mm Hg (25 deg C, Mod-Grain method)

: 0.000205 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 3.639e+005

log Kow used: -3.43 (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:

Aliphatic Amines-acid

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

Bond Method : 2.43E-018 atm-m3/mole (2.47E-013 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: 9.801E-016 atm-m3/mole (9.931E-011 Pa-m3/mole)

VP: 1.44E-009 mm Hg (source: MPBPVP)

WS: 3.64E+005 mg/L (source: WSKOWWIN)

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

Log Kow used: -3.43 (KowWin est)

Log Kaw used: -16.003 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 12.573

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8845

Biowin2 (Non-Linear Model) : 0.8898

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1722 (weeks )

Biowin4 (Primary Survey Model) : 4.0050 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5136

Biowin6 (MITI Non-Linear Model): 0.3917

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 1.1383

Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 0.000204 Pa (1.53E-006 mm Hg)

Log Koa (Koawin est ): 12.573

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

Mackay model : 0.0147

Octanol/air (Koa) model: 0.918

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.347

Mackay model : 0.541

Octanol/air (Koa) model: 0.987

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 85.5517 E-12 cm3/molecule-sec

Half-Life = 0.125 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.500 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.444 (Junge-Pankow, Mackay avg)

0.987 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 30.45 L/kg (MCI method)

Log Koc: 1.484 (MCI method)

Koc : 0.0156 L/kg (Kow method)

Log Koc: -1.807 (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) = -2.3819 days (HL = 0.004151 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)

Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.893)

log Kow used: -3.43 (estimated)

Volatilization from Water:

Henry LC: 2.43E-018 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3.306E+014 hours (1.377E+013 days)

Half-Life from Model Lake : 3.606E+015 hours (1.503E+014 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 1.09e-010 3 1000

Water 24.3 360 1000

Soil 75.6 720 1000

Sediment 0.0753 3.24e+003 0

Persistence Time: 695 hr

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