This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 20696-57-5
SMILES : c12ncc(CC(N)C(=O)N)c1cccc2
CHEM :
MOL FOR: C11 H13 N3 O1
MOL WT : 203.25
------------------------------ 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) = -0.05
Log Kow (Exper. database match) = 0.30
Exper. Ref: BIOBYTE STARLIST (2009)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 427.72 (Adapted Stein & Brown method)
Melting Pt (deg C): 178.83 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.39E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 5.85E-006 (Modified Grain method)
Subcooled liquid VP: 1.75E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000233 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1143
log Kow used: 0.30 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.5563e+005 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aliphatic Amines
Amides
Pyrazoles/Pyrroles
Nicotinoids
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.05E-016 atm-m3/mole (4.10E-011 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: 1.027E-011 atm-m3/mole (1.041E-006 Pa-m3/mole)
VP: 4.39E-008 mm Hg (source: MPBPVP)
WS: 1.14E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.30 (exp database)
Log Kaw used: -13.781 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.081
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0694
Biowin2 (Non-Linear Model) : 0.9890
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6454 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7347 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2021
Biowin6 (MITI Non-Linear Model): 0.0860
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3193
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): 0.000233 Pa (1.75E-006 mm Hg)
Log Koa (Koawin est ): 14.081
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0129
Octanol/air (Koa) model: 29.6
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.317
Mackay model : 0.507
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 243.2863 E-12 cm3/molecule-sec
Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.528 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.412 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1268 L/kg (MCI method)
Log Koc: 3.103 (MCI method)
Koc : 11.63 L/kg (Kow method)
Log Koc: 1.065 (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) = -1.7502 days (HL = 0.01778 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.008 (BCF = 0.9807)
Log BAF Arnot-Gobas method (upper trophic) = -0.008 (BAF = 0.9807)
log Kow used: 0.30 (expkow database)
Volatilization from Water:
Henry LC: 4.05E-016 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.061E+012 hours (8.587E+010 days)
Half-Life from Model Lake : 2.248E+013 hours (9.368E+011 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 4.86e-009 1.06 1000
Water 11.6 900 1000
Soil 87.6 1.8e+003 1000
Sediment 0.823 8.1e+003 0
Persistence Time: 1.84e+003 hr