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CAS Number: 158069-88-6
SMILES : CC(C)OC(=O)CN(CCN(Cc1ccccc1)CC(=O)OC(C)C)Cc2ccccc2
CHEM :
MOL FOR: C26 H36 N2 O4
MOL WT : 440.59
------------------------------ 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) = 4.05
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 477.25 (Adapted Stein & Brown method)
Melting Pt (deg C): 158.53 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.4E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 5.87E-007 (Modified Grain method)
Subcooled liquid VP: 1.03E-007 mm Hg (25 deg C, Mod-Grain method)
: 1.37E-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): 6.051
log Kow used: 4.05 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 9.3455 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aliphatic Amines
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.10E-012 atm-m3/mole (1.11E-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: 4.215E-010 atm-m3/mole (4.271E-005 Pa-m3/mole)
VP: 4.4E-009 mm Hg (source: MPBPVP)
WS: 6.05 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.05 (KowWin est)
Log Kaw used: -10.347 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.397
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7318
Biowin2 (Non-Linear Model) : 0.9831
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0404 (months )
Biowin4 (Primary Survey Model) : 3.1038 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.0121
Biowin6 (MITI Non-Linear Model): 0.0117
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.0486
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): 1.37E-005 Pa (1.03E-007 mm Hg)
Log Koa (Koawin est ): 14.397
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.218
Octanol/air (Koa) model: 61.2
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.888
Mackay model : 0.946
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 192.6931 E-12 cm3/molecule-sec
Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.666 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.917 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 5.152E+004 L/kg (MCI method)
Log Koc: 4.712 (MCI method)
Koc : 800.5 L/kg (Kow method)
Log Koc: 2.903 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 8.630E-001 L/mol-sec
Kb Half-Life at pH 8: 9.295 days
Kb Half-Life at pH 7: 92.951 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.339 (BCF = 218.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -3.8854 days (HL = 0.0001302 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.097 (BCF = 12.51)
Log BAF Arnot-Gobas method (upper trophic) = 1.097 (BAF = 12.51)
log Kow used: 4.05 (estimated)
Volatilization from Water:
Henry LC: 1.1E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.117E+009 hours (4.655E+007 days)
Half-Life from Model Lake : 1.219E+010 hours (5.078E+008 days)
Removal In Wastewater Treatment:
Total removal: 32.40 percent
Total biodegradation: 0.34 percent
Total sludge adsorption: 32.06 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 4.45e-005 1.33 1000
Water 5.75 1.44e+003 1000
Soil 72.4 2.88e+003 1000
Sediment 21.9 1.3e+004 0
Persistence Time: 3.63e+003 hr