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CAS Number: 6474-90-4
SMILES : CC1C2CN3CCc4c5ccccc5nc4C3CC2C(=CO1)C(=O)OC
CHEM :
MOL FOR: C21 H24 N2 O3
MOL WT : 352.44
------------------------------ 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) = 2.23
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 480.88 (Adapted Stein & Brown method)
Melting Pt (deg C): 203.67 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.38E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 3.17E-008 (Modified Grain method)
MP (exp database): 258 dec deg C
Subcooled liquid VP: 8.33E-008 mm Hg (25 deg C, Mod-Grain method)
: 1.11E-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): 755.9
log Kow used: 2.23 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 66.837 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Aliphatic Amines
Vinyl/Allyl Ethers
Pyrazoles/Pyrroles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.60E-014 atm-m3/mole (2.64E-009 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: 1.460E-013 atm-m3/mole (1.479E-008 Pa-m3/mole)
VP: 2.38E-010 mm Hg (source: MPBPVP)
WS: 756 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.23 (KowWin est)
Log Kaw used: -11.973 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.203
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2560
Biowin2 (Non-Linear Model) : 0.0478
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2222 (months )
Biowin4 (Primary Survey Model) : 3.2019 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.0050
Biowin6 (MITI Non-Linear Model): 0.0058
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.2689
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): 1.11E-005 Pa (8.33E-008 mm Hg)
Log Koa (Koawin est ): 14.203
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.27
Octanol/air (Koa) model: 39.2
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.907
Mackay model : 0.956
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 313.1469 E-12 cm3/molecule-sec
Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 24.593 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 5.687500 E-17 cm3/molecule-sec
Half-Life = 0.201 Days (at 7E11 mol/cm3)
Half-Life = 4.836 Hrs
Fraction sorbed to airborne particulates (phi):
0.931 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.497E+004 L/kg (MCI method)
Log Koc: 4.397 (MCI method)
Koc : 86.5 L/kg (Kow method)
Log Koc: 1.937 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.069E-003 L/mol-sec
Kb Half-Life at pH 8: 10.614 years
Kb Half-Life at pH 7: 106.143 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.140 (BCF = 13.81 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.3242 days (HL = 0.00474 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.490 (BCF = 3.089)
Log BAF Arnot-Gobas method (upper trophic) = 0.490 (BAF = 3.089)
log Kow used: 2.23 (estimated)
Volatilization from Water:
Henry LC: 2.6E-014 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.227E+010 hours (1.761E+009 days)
Half-Life from Model Lake : 4.612E+011 hours (1.922E+010 days)
Removal In Wastewater Treatment:
Total removal: 2.52 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.42 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 7.09e-006 0.701 1000
Water 6.91 1.44e+003 1000
Soil 80 2.88e+003 1000
Sediment 13.1 1.3e+004 0
Persistence Time: 3.28e+003 hr