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CAS Number: 26455-21-0
SMILES : CN(C)c1cccc(c1)NC(=O)N
CHEM :
MOL FOR: C9 H13 N3 O1
MOL WT : 179.22
------------------------------ 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) = 0.88
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 331.84 (Adapted Stein & Brown method)
Melting Pt (deg C): 116.21 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.44E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00592 (Modified Grain method)
Subcooled liquid VP: 0.000354 mm Hg (25 deg C, Mod-Grain method)
: 0.0472 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 9764
log Kow used: 0.88 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3582.2 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Substituted Ureas
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.20E-012 atm-m3/mole (3.24E-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: 1.072E-009 atm-m3/mole (1.087E-004 Pa-m3/mole)
VP: 4.44E-005 mm Hg (source: MPBPVP)
WS: 9.76E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.88 (KowWin est)
Log Kaw used: -9.883 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.763
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4570
Biowin2 (Non-Linear Model) : 0.1469
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5483 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3012 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1278
Biowin6 (MITI Non-Linear Model): 0.0489
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.7796
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): 0.0472 Pa (0.000354 mm Hg)
Log Koa (Koawin est ): 10.763
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.36E-005
Octanol/air (Koa) model: 0.0142
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00229
Mackay model : 0.00506
Octanol/air (Koa) model: 0.532
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 203.5296 E-12 cm3/molecule-sec
Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.631 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00367 (Junge-Pankow, Mackay avg)
0.532 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 20.02 L/kg (MCI method)
Log Koc: 1.301 (MCI method)
Koc : 20.65 L/kg (Kow method)
Log Koc: 1.315 (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) = -2.6347 days (HL = 0.002319 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.014 (BCF = 1.033)
Log BAF Arnot-Gobas method (upper trophic) = 0.014 (BAF = 1.033)
log Kow used: 0.88 (estimated)
Volatilization from Water:
Henry LC: 3.2E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.449E+008 hours (1.021E+007 days)
Half-Life from Model Lake : 2.672E+009 hours (1.113E+008 days)
Removal In Wastewater Treatment:
Total removal: 1.88 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.78 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 3.45e-005 1.26 1000
Water 29.1 900 1000
Soil 70.8 1.8e+003 1000
Sediment 0.0833 8.1e+003 0
Persistence Time: 1.27e+003 hr