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CAS Num: 006119-47-7
SMILES : c12nccc(C(O)C3N4CCC(C(C=C)C4)C3)c1cc(OC)cc2
CHEM :
MOL FOR: C20 H24 N2 O2
MOL WT : 324.43
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 3.29
Log Kow (Exper. database match) = 3.44
Exper. Ref: HANSCH,C ET AL. (1995)
Log Kow (Exper. database match) = 3.44
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 450.64 (Adapted Stein & Brown method)
Melting Pt (deg C): 189.54 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.5E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 1.27E-008 (Modified Grain method)
MP (exp database): 195 deg C
Subcooled liquid VP: 5.82E-009 mm Hg (25 deg C, Mod-Grain method)
: 7.76E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 103.6
log Kow used: 3.44 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 140 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol (Exper. database match) = 500 mg/L (15 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2451.5 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aliphatic Amines
Benzyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.58E-016 atm-m3/mole (8.69E-011 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: 3.914E-013 atm-m3/mole (3.966E-008 Pa-m3/mole)
VP: 9.5E-011 mm Hg (source: MPBPVP)
WS: 104 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.44 (exp database)
Log Kaw used: -13.455 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.895
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6785
Biowin2 (Non-Linear Model) : 0.3882
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3293 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2982 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1851
Biowin6 (MITI Non-Linear Model): 0.0213
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.0339
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): 7.76E-007 Pa (5.82E-009 mm Hg)
Log Koa (Koawin est ): 16.895
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.87
Octanol/air (Koa) model: 1.93E+004
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.993
Mackay model : 0.997
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 160.1943 E-12 cm3/molecule-sec
Half-Life = 0.067 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.801 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
Half-Life = 0.955 Days (at 7E11 mol/cm3)
Half-Life = 22.920 Hrs
Fraction sorbed to airborne particulates (phi):
0.995 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.168E+004 L/kg (MCI method)
Log Koc: 4.067 (MCI method)
Koc : 255.3 L/kg (Kow method)
Log Koc: 2.407 (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 v3.00):
Log BCF from regression-based method = 1.681 (BCF = 47.99 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9002 days (HL = 0.1258 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.653 (BCF = 44.98)
Log BAF Arnot-Gobas method (upper trophic) = 1.653 (BAF = 44.98)
log Kow used: 3.44 (expkow database)
Volatilization from Water:
Henry LC: 8.58E-016 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.229E+012 hours (5.121E+010 days)
Half-Life from Model Lake : 1.341E+013 hours (5.587E+011 days)
Removal In Wastewater Treatment:
Total removal: 11.74 percent
Total biodegradation: 0.17 percent
Total sludge adsorption: 11.56 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 1.33e-006 1.5 1000
Water 10.1 900 1000
Soil 83 1.8e+003 1000
Sediment 6.85 8.1e+003 0
Persistence Time: 1.98e+003 hr