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: 155416-21-0
SMILES : CC(C)C(=O)CCC1(C=CC2=C(O1)c3ccccc3N(C2(=O))C)C
CHEM :
MOL FOR: C20 H23 N1 O3
MOL WT : 325.41
------------------------------ 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) = 2.35
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 455.26 (Adapted Stein & Brown method)
Melting Pt (deg C): 191.70 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.49E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 8.65E-007 (Modified Grain method)
Subcooled liquid VP: 3.64E-007 mm Hg (25 deg C, Mod-Grain method)
: 4.85E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 85.33
log Kow used: 2.35 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 292.32 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ethers
Acrylamides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.30E-012 atm-m3/mole (2.33E-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: 3.257E-011 atm-m3/mole (3.300E-006 Pa-m3/mole)
VP: 6.49E-009 mm Hg (source: MPBPVP)
WS: 85.3 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.35 (KowWin est)
Log Kaw used: -10.027 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.377
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2783
Biowin2 (Non-Linear Model) : 0.0107
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1826 (months )
Biowin4 (Primary Survey Model) : 3.3983 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1526
Biowin6 (MITI Non-Linear Model): 0.0298
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.6761
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): 4.85E-005 Pa (3.64E-007 mm Hg)
Log Koa (Koawin est ): 12.377
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0618
Octanol/air (Koa) model: 0.585
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.691
Mackay model : 0.832
Octanol/air (Koa) model: 0.979
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 147.1336 E-12 cm3/molecule-sec
Half-Life = 0.073 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.872 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 48.600002 E-17 cm3/molecule-sec
Half-Life = 0.024 Days (at 7E11 mol/cm3)
Half-Life = 33.956 Min
Fraction sorbed to airborne particulates (phi):
0.761 (Junge-Pankow, Mackay avg)
0.979 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 547.5 L/kg (MCI method)
Log Koc: 2.738 (MCI method)
Koc : 191.8 L/kg (Kow method)
Log Koc: 2.283 (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 = 1.219 (BCF = 16.54 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5751 days (HL = 0.266 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.286 (BCF = 19.3)
Log BAF Arnot-Gobas method (upper trophic) = 1.286 (BAF = 19.3)
log Kow used: 2.35 (estimated)
Volatilization from Water:
Henry LC: 2.3E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.592E+008 hours (1.913E+007 days)
Half-Life from Model Lake : 5.009E+009 hours (2.087E+008 days)
Removal In Wastewater Treatment:
Total removal: 2.73 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.64 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 4.71e-005 0.427 1000
Water 10.2 1.44e+003 1000
Soil 89.5 2.88e+003 1000
Sediment 0.345 1.3e+004 0
Persistence Time: 2.72e+003 hr