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: 69397-85-9
SMILES : CNC(=O)CCc1cnc2ccccc21
CHEM :
MOL FOR: C12 H14 N2 O1
MOL WT : 202.26
------------------------------ 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) = 1.56
Log Kow (Exper. database match) = 1.23
Exper. Ref: RADZICKA,A & WOLFENDEN,R (1988)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 411.94 (Adapted Stein & Brown method)
Melting Pt (deg C): 163.87 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.59E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 2.12E-005 (Modified Grain method)
Subcooled liquid VP: 4.26E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000567 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3794
log Kow used: 1.23 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1906.4 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Amides
Pyrazoles/Pyrroles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.33E-013 atm-m3/mole (4.38E-008 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: 1.115E-011 atm-m3/mole (1.130E-006 Pa-m3/mole)
VP: 1.59E-007 mm Hg (source: MPBPVP)
WS: 3.79E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.23 (exp database)
Log Kaw used: -10.752 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.982
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9161
Biowin2 (Non-Linear Model) : 0.9679
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6231 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6928 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2723
Biowin6 (MITI Non-Linear Model): 0.1821
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3843
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): 0.000568 Pa (4.26E-006 mm Hg)
Log Koa (Koawin est ): 11.982
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00528
Octanol/air (Koa) model: 0.236
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.16
Mackay model : 0.297
Octanol/air (Koa) model: 0.95
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 210.5618 E-12 cm3/molecule-sec
Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.610 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.229 (Junge-Pankow, Mackay avg)
0.95 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1477 L/kg (MCI method)
Log Koc: 3.169 (MCI method)
Koc : 38.01 L/kg (Kow method)
Log Koc: 1.580 (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 = 0.479 (BCF = 3.01 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.4080 days (HL = 0.03908 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.286 (BCF = 1.932)
Log BAF Arnot-Gobas method (upper trophic) = 0.286 (BAF = 1.932)
log Kow used: 1.23 (expkow database)
Volatilization from Water:
Henry LC: 4.33E-013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.923E+009 hours (8.013E+007 days)
Half-Life from Model Lake : 2.098E+010 hours (8.741E+008 days)
Removal In Wastewater Treatment:
Total removal: 1.91 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.82 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 3.97e-006 1.22 1000
Water 11.5 900 1000
Soil 87.5 1.8e+003 1000
Sediment 0.955 8.1e+003 0
Persistence Time: 1.85e+003 hr