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CAS Number: 461-58-5

SMILES : NC(=NC(#N))N

CHEM : Guanidine, cyano-

MOL FOR: C2 H4 N4

MOL WT : 84.08

------------------------------ 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) = -1.26

Log Kow (Exper. database match) = -1.15

Exper. Ref: HANSCH,C ET AL. (1995)

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

Boiling Pt (deg C): 215.22 (Adapted Stein & Brown method)

Melting Pt (deg C): 26.05 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00164 (Modified Grain method)

VP (Pa, 25 deg C) : 0.218 (Modified Grain method)

MP (exp database): 211 deg C

Subcooled liquid VP: 0.155 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 1e+006

log Kow used: -1.15 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 4.13e+004 mg/L (25 deg C)

Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

Water Sol Estimate from Fragments:

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

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Aliphatic Amines

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

Bond Method : 2.25E-010 atm-m3/mole (2.28E-005 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: 1.814E-010 atm-m3/mole (1.838E-005 Pa-m3/mole)

VP: 0.00164 mm Hg (source: MPBPVP)

WS: 1E+006 mg/L (source: WSKOWWIN)

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

Log Kow used: -1.15 (exp database)

Log Kaw used: -8.036 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.886

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7075

Biowin2 (Non-Linear Model) : 0.8599

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0134 (weeks )

Biowin4 (Primary Survey Model) : 3.7264 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4620

Biowin6 (MITI Non-Linear Model): 0.5246

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.8361

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): 20.7 Pa (0.155 mm Hg)

Log Koa (Koawin est ): 6.886

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

Mackay model : 1.45E-007

Octanol/air (Koa) model: 1.89E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 5.24E-006

Mackay model : 1.16E-005

Octanol/air (Koa) model: 0.000151

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 42.0000 E-12 cm3/molecule-sec

Half-Life = 0.255 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.056 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

8.43E-006 (Junge-Pankow, Mackay avg)

0.000151 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 8.926 L/kg (MCI method)

Log Koc: 0.951 (MCI method)

Koc : 4.341 L/kg (Kow method)

Log Koc: 0.638 (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) = -2.1061 days (HL = 0.007832 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.048 (BCF = 0.8948)

Log BAF Arnot-Gobas method (upper trophic) = -0.048 (BAF = 0.8948)

log Kow used: -1.15 (expkow database)

Volatilization from Water:

Henry LC: 2.25E-010 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.386E+006 hours (9.942E+004 days)

Half-Life from Model Lake : 2.603E+007 hours (1.085E+006 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 0.0048 6.11 1000

Water 31.2 360 1000

Soil 68.7 720 1000

Sediment 0.0689 3.24e+003 0

Persistence Time: 633 hr

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