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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