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CAS Number: 673-49-4
SMILES : n1cnc(CCNC(=O)C)c1
CHEM :
MOL FOR: C7 H11 N3 O1
MOL WT : 153.19
------------------------------ 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) = -0.43
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 405.41 (Adapted Stein & Brown method)
Melting Pt (deg C): 154.82 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.9E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 3.87E-005 (Modified Grain method)
Subcooled liquid VP: 6.14E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000819 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 8408
log Kow used: -0.43 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.9364e+005 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Imidazoles
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.83E-012 atm-m3/mole (1.86E-007 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: 6.952E-012 atm-m3/mole (7.044E-007 Pa-m3/mole)
VP: 2.9E-007 mm Hg (source: MPBPVP)
WS: 8.41E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.43 (KowWin est)
Log Kaw used: -10.126 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.696
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9394
Biowin2 (Non-Linear Model) : 0.9837
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7316 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7636 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3936
Biowin6 (MITI Non-Linear Model): 0.3903
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0980
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): 0.000819 Pa (6.14E-006 mm Hg)
Log Koa (Koawin est ): 9.696
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00366
Octanol/air (Koa) model: 0.00122
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.117
Mackay model : 0.227
Octanol/air (Koa) model: 0.0889
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 100.9155 E-12 cm3/molecule-sec
Half-Life = 0.106 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.272 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.172 (Junge-Pankow, Mackay avg)
0.0889 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 33.07 L/kg (MCI method)
Log Koc: 1.519 (MCI method)
Koc : 11.48 L/kg (Kow method)
Log Koc: 1.060 (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) = -2.0142 days (HL = 0.009679 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.044 (BCF = 0.904)
Log BAF Arnot-Gobas method (upper trophic) = -0.044 (BAF = 0.904)
log Kow used: -0.43 (estimated)
Volatilization from Water:
Henry LC: 1.83E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.96E+008 hours (1.65E+007 days)
Half-Life from Model Lake : 4.32E+009 hours (1.8E+008 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 2.11e-005 2.54 1000
Water 24.8 900 1000
Soil 75.1 1.8e+003 1000
Sediment 0.0862 8.1e+003 0
Persistence Time: 1.37e+003 hr