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: 112410-23-8
SMILES : c1cc(CC)ccc1C(=O)NN(C(C)(C)C)C(=O)c2cc(C)cc(C)c2
CHEM : Tebufenozide
MOL FOR: C22 H28 N2 O2
MOL WT : 352.48
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 4.62
Log Kow (Exper. database match) = 4.25
Exper. Ref: TOMLIN,C (1997)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 527.04 (Adapted Stein & Brown method)
Melting Pt (deg C): 225.23 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.03E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 1.37E-008 (Modified Grain method)
MP (exp database): 191 deg C
VP (exp database): 2.25E-08 mm Hg (3.00E-006 Pa) at 25 deg C
Subcooled liquid VP: 9.86E-007 mm Hg (25 deg C, exp database VP )
: 0.000131 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.405
log Kow used: 4.25 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 0.83 mg/L (25 deg C)
Exper. Ref: TOMLIN,C (1997)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.638 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Hydrazines
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.62E-011 atm-m3/mole (8.74E-006 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 1.26E-08 atm-m3/mole (1.28E-003 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: 3.400E-011 atm-m3/mole (3.445E-006 Pa-m3/mole)
VP: 1.03E-010 mm Hg (source: MPBPVP)
WS: 1.41 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.25 (exp database)
Log Kaw used: -6.288 (exp database)
Log Koa (KOAWIN v1.10 estimate): 10.538
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5598
Biowin2 (Non-Linear Model) : 0.1204
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.9836 (months )
Biowin4 (Primary Survey Model) : 2.9802 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.5555
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.3498
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): 0.000131 Pa (9.86E-007 mm Hg)
Log Koa (Koawin est ): 10.538
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0228
Octanol/air (Koa) model: 0.00847
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.452
Mackay model : 0.646
Octanol/air (Koa) model: 0.404
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 32.3930 E-12 cm3/molecule-sec
Half-Life = 0.330 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.962 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.549 (Junge-Pankow, Mackay avg)
0.404 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3104 L/kg (MCI method)
Log Koc: 3.492 (MCI method)
Koc : 624.5 L/kg (Kow method)
Log Koc: 2.796 (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 = 2.471 (BCF = 295.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.5798 days (HL = 3.8 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.929 (BCF = 848.9)
Log BAF Arnot-Gobas method (upper trophic) = 2.934 (BAF = 859.4)
log Kow used: 4.25 (expkow database)
Volatilization from Water:
Henry LC: 1.26E-008 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 8.724E+004 hours (3635 days)
Half-Life from Model Lake : 9.519E+005 hours (3.966E+004 days)
Removal In Wastewater Treatment:
Total removal: 42.58 percent
Total biodegradation: 0.42 percent
Total sludge adsorption: 42.16 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 0.132 7.92 1000
Water 11.9 1.44e+003 1000
Soil 85.4 2.88e+003 1000
Sediment 2.64 1.3e+004 0
Persistence Time: 1.95e+003 hr