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CAS Number: 74-90-8
SMILES : C(#N)
CHEM : Hydrocyanic acid
MOL FOR: C1 H1 N1
MOL WT : 27.03
------------------------------ 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) = -0.69
Log Kow (Exper. database match) = -0.25
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 48.73 (Adapted Stein & Brown method)
Melting Pt (deg C): -87.99 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 743 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 9.91E+004 (Mean VP of Antoine & Grain methods)
MP (exp database): -13.4 deg C
BP (exp database): 25.6 deg C
VP (exp database): 7.42E+02 mm Hg (9.89E+004 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 9.54e+004
log Kow used: -0.25 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1e+006 mg/L (25 deg C)
Exper. Ref: METCALF,RL (1978)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.0715e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.42E-002 atm-m3/mole (2.46E+003 Pa-m3/mole)
Group Method: 2.45E-002 atm-m3/mole (2.48E+003 Pa-m3/mole)
Exper Database: 1.33E-04 atm-m3/mole (1.35E+001 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: 2.770E-004 atm-m3/mole (2.807E+001 Pa-m3/mole)
VP: 743 mm Hg (source: MPBPVP)
WS: 9.54E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.25 (exp database)
Log Kaw used: -2.265 (exp database)
Log Koa (KOAWIN v1.10 estimate): 2.015
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7347
Biowin2 (Non-Linear Model) : 0.9324
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1394 (weeks )
Biowin4 (Primary Survey Model) : 3.8087 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6317
Biowin6 (MITI Non-Linear Model): 0.8514
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): 9.89E+004 Pa (742 mm Hg)
Log Koa (Koawin est ): 2.015
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.03E-011
Octanol/air (Koa) model: 2.54E-011
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.1E-009
Mackay model : 2.43E-009
Octanol/air (Koa) model: 2.03E-009
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 0.0300 E-12 cm3/molecule-sec
Half-Life = 356.533 Days (12-hr day; 1.5E6 OH/cm3)
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.76E-009 (Junge-Pankow, Mackay avg)
2.03E-009 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.841 L/kg (MCI method)
Log Koc: 0.453 (MCI method)
Koc : 15.1 L/kg (Kow method)
Log Koc: 1.179 (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) = -1.6832 days (HL = 0.02074 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.036 (BCF = 0.9202)
Log BAF Arnot-Gobas method (upper trophic) = -0.036 (BAF = 0.9202)
log Kow used: -0.25 (expkow database)
Volatilization from Water:
Henry LC: 0.000133 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 2.819 hours
Half-Life from Model Lake : 74.35 hours (3.098 days)
Removal In Wastewater Treatment:
Total removal: 8.01 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.66 percent
Total to Air: 6.26 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 21 8.56e+003 1000
Water 40.8 360 1000
Soil 38.1 720 1000
Sediment 0.0796 3.24e+003 0
Persistence Time: 272 hr