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CAS Number: 590-28-3
SMILES : C(#N)O(K)
CHEM : Potassium cyanate
MOL FOR: C1 N1 O1 K1
MOL WT : 81.12
------------------------------ 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) = -4.65
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 413.18 (Adapted Stein & Brown method)
Melting Pt (deg C): 158.37 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.71E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 2.28E-005 (Modified Grain method)
Subcooled liquid VP: 3.97E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000529 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: -4.65 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 6.3e+005 mg/L (10 deg C)
Exper. Ref: GUNTHER,FA ET AL. (1968)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : Incomplete
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: 1.825E-014 atm-m3/mole (1.849E-009 Pa-m3/mole)
VP: 1.71E-007 mm Hg (source: MPBPVP)
WS: 1E+006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Can Not Estimate (can not calculate HenryLC)
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7271
Biowin2 (Non-Linear Model) : 0.9167
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1041 (weeks )
Biowin4 (Primary Survey Model) : 3.7857 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5841
Biowin6 (MITI Non-Linear Model): 0.7831
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): 0.000529 Pa (3.97E-006 mm Hg)
Log Koa (): not available
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00567
Octanol/air (Koa) model: not available
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.17
Mackay model : 0.312
Octanol/air (Koa) model: not available
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):
0.241 (Junge-Pankow, Mackay avg)
not available (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 : 0.05562 L/kg (Kow method)
Log Koc: -1.255 (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) = -2.3909 days (HL = 0.004065 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8932)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8932)
log Kow used: -2.10 (estimated)
Volatilization from Water:
Henry LC: 1.83E-014 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 2.889E+010 hours (1.204E+009 days)
Half-Life from Model Lake : 3.152E+011 hours (1.313E+010 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 5.09e-007 1e+005 1000
Water 34.1 360 1000
Soil 65.8 720 1000
Sediment 0.0691 3.24e+003 0
Persistence Time: 613 hr