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CAS Number: 420-04-2
SMILES : C(#N)N
CHEM : Cyanamide
MOL FOR: C1 H2 N2
MOL WT : 42.04
------------------------------ 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) = -0.81
Log Kow (Exper. database match) = -0.82
Exper. Ref: TOMLIN,C (1994)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 112.00 (Adapted Stein & Brown method)
Melting Pt (deg C): -36.07 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 14 (Modified Grain method)
VP (Pa, 25 deg C) : 1.87E+003 (Modified Grain method)
MP (exp database): 44 deg C
BP (exp database): 83 @ 0.5 mm Hg deg C
VP (exp database): 3.75E-03 mm Hg (5.00E-001 Pa) at 20 deg C
Subcooled liquid VP: 0.00578 mm Hg (20 deg C, exp database VP )
: 0.771 Pa (20 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 6.515e+005
log Kow used: -0.82 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 5e+005 mg/L (25 deg C)
Exper. Ref: SHIU,WY ET AL. (1990)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.32E-005 atm-m3/mole (3.37E+000 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 2.59E-10 atm-m3/mole (2.62E-005 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.189E-006 atm-m3/mole (1.204E-001 Pa-m3/mole)
VP: 14 mm Hg (source: MPBPVP)
WS: 6.52E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.82 (exp database)
Log Kaw used: -7.975 (exp database)
Log Koa (KOAWIN v1.10 estimate): 7.155
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7275
Biowin2 (Non-Linear Model) : 0.9177
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1063 (weeks )
Biowin4 (Primary Survey Model) : 3.7871 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5871
Biowin6 (MITI Non-Linear Model): 0.7878
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8361
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): 0.771 Pa (0.00578 mm Hg)
Log Koa (Koawin est ): 7.155
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.89E-006
Octanol/air (Koa) model: 3.51E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000141
Mackay model : 0.000311
Octanol/air (Koa) model: 0.000281
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 0.0000 E-12 cm3/molecule-sec
Half-Life = -------
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000226 (Junge-Pankow, Mackay avg)
0.000281 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4.67 L/kg (MCI method)
Log Koc: 0.669 (MCI method)
Koc : 7.306 L/kg (Kow method)
Log Koc: 0.864 (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) = -1.8969 days (HL = 0.01268 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.047 (BCF = 0.8984)
Log BAF Arnot-Gobas method (upper trophic) = -0.047 (BAF = 0.8984)
log Kow used: -0.82 (expkow database)
Volatilization from Water:
Henry LC: 2.59E-010 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 1.466E+006 hours (6.107E+004 days)
Half-Life from Model Lake : 1.599E+007 hours (6.662E+005 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 0.00576 1e+005 1000
Water 34.1 360 1000
Soil 65.8 720 1000
Sediment 0.0691 3.24e+003 0
Persistence Time: 613 hr