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: 85058-43-1
SMILES : CCOC(=O)N1CCN(CC1)c2ccc(cc2)OCC3COC(O3)(Cn4ccnc4)c5c(cc(cc5)CL)CL
CHEM :
MOL FOR: C27 H30 CL2 N4 O5
MOL WT : 561.47
------------------------------ 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) = 5.79
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 666.27 (Adapted Stein & Brown method)
Melting Pt (deg C): 290.26 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.5E-015 (Modified Grain method)
VP (Pa, 25 deg C) : 2E-013 (Modified Grain method)
Subcooled liquid VP: 1.33E-012 mm Hg (25 deg C, Mod-Grain method)
: 1.77E-010 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.00328
log Kow used: 5.79 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.10251 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Imidazoles
Carbamate Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.62E-019 atm-m3/mole (2.66E-014 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: 3.379E-013 atm-m3/mole (3.423E-008 Pa-m3/mole)
VP: 1.5E-015 mm Hg (source: MPBPVP)
WS: 0.00328 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.79 (KowWin est)
Log Kaw used: -16.970 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 22.760
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.7571
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 0.9561 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.5168 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.4665
Biowin6 (MITI Non-Linear Model): 0.0001
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -3.2306
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): 1.77E-010 Pa (1.33E-012 mm Hg)
Log Koa (Koawin est ): 22.760
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.69E+004
Octanol/air (Koa) model: 1.41E+010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 236.0995 E-12 cm3/molecule-sec
Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.544 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 7.368E+004 L/kg (MCI method)
Log Koc: 4.867 (MCI method)
Koc : 1.62E+004 L/kg (Kow method)
Log Koc: 4.210 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.578E-015 L/mol-sec
Kb Half-Life at pH 8: 8.519E+012 years
Kb Half-Life at pH 7: 8.519E+013 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 3.485 (BCF = 3056 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2034 days (HL = 1.597 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.768 (BCF = 586.7)
Log BAF Arnot-Gobas method (upper trophic) = 2.802 (BAF = 633.8)
log Kow used: 5.79 (estimated)
Volatilization from Water:
Henry LC: 2.62E-019 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.295E+015 hours (2.206E+014 days)
Half-Life from Model Lake : 5.776E+016 hours (2.407E+015 days)
Removal In Wastewater Treatment:
Total removal: 91.01 percent
Total biodegradation: 0.76 percent
Total sludge adsorption: 90.25 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 5.01e-007 1.09 1000
Water 2.46 4.32e+003 1000
Soil 77.3 8.64e+003 1000
Sediment 20.3 3.89e+004 0
Persistence Time: 1.02e+004 hr