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CAS Number: 57966-95-7
SMILES : O=C(NCC)NC(=O)C(=NOC)C(#N)
CHEM : Acetamide, 2-cyano-N- (ethylamino)carbonyl -2-(methoxyimino)-
MOL FOR: C7 H10 N4 O3
MOL WT : 198.18
------------------------------ 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) = 4.24
Log Kow (Exper. database match) = 0.59
Exper. Ref: TOMLIN,C (1997); pH 5
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 448.28 (Adapted Stein & Brown method)
Melting Pt (deg C): 188.44 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.21E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 2.94E-006 (Modified Grain method)
MP (exp database): 160.5 deg C
VP (exp database): 1.13E-06 mm Hg (1.51E-004 Pa) at 25 deg C
Subcooled liquid VP: 2.47E-005 mm Hg (25 deg C, exp database VP )
: 0.0033 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.401e+004
log Kow used: 0.59 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 890 mg/L (25 deg C)
Exper. Ref: TOMLIN,C (1997); pH 5
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1473.8 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aliphatic Amines
Carbonyl Ureas
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.31E-010 atm-m3/mole (3.35E-005 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 3.31E-10 atm-m3/mole (3.35E-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: 4.113E-013 atm-m3/mole (4.168E-008 Pa-m3/mole)
VP: 2.21E-008 mm Hg (source: MPBPVP)
WS: 1.4E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.59 (exp database)
Log Kaw used: -7.869 (exp database)
Log Koa (KOAWIN v1.10 estimate): 8.459
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9602
Biowin2 (Non-Linear Model) : 0.9921
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6788 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4966 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2444
Biowin6 (MITI Non-Linear Model): 0.0763
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7029
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): 0.00329 Pa (2.47E-005 mm Hg)
Log Koa (Koawin est ): 8.459
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000911
Octanol/air (Koa) model: 7.06E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0319
Mackay model : 0.0679
Octanol/air (Koa) model: 0.00562
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 6.0212 E-12 cm3/molecule-sec
Half-Life = 1.776 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 21.317 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0499 (Junge-Pankow, Mackay avg)
0.00562 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 14.28 L/kg (MCI method)
Log Koc: 1.155 (MCI method)
Koc : 40.53 L/kg (Kow method)
Log Koc: 1.608 (Kow method)
Experimental Log Koc: 2.09 (database)
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) = -2.4502 days (HL = 0.003546 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.015 (BCF = 0.9662)
Log BAF Arnot-Gobas method (upper trophic) = -0.015 (BAF = 0.9662)
log Kow used: 0.59 (expkow database)
Volatilization from Water:
Henry LC: 3.31E-010 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 2.49E+006 hours (1.038E+005 days)
Half-Life from Model Lake : 2.716E+007 hours (1.132E+006 days)
Removal In Wastewater Treatment:
Total removal: 1.86 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.77 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 0.00738 42.6 1000
Water 32.1 900 1000
Soil 67.8 1.8e+003 1000
Sediment 0.0831 8.1e+003 0
Persistence Time: 1.2e+003 hr