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CAS Number: 2912-09-6
SMILES : CCC12CCCN3C1C4(CC3)C(CC2)Nc5ccccc45
CHEM :
MOL FOR: C19 H26 N2
MOL WT : 282.43
------------------------------ 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) = 4.29
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 377.93 (Adapted Stein & Brown method)
Melting Pt (deg C): 155.58 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.31E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000175 (Modified Grain method)
Subcooled liquid VP: 2.84E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00379 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 34.05
log Kow used: 4.29 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 13.493 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aliphatic Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.11E-009 atm-m3/mole (1.12E-004 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: 1.430E-008 atm-m3/mole (1.449E-003 Pa-m3/mole)
VP: 1.31E-006 mm Hg (source: MPBPVP)
WS: 34 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.29 (KowWin est)
Log Kaw used: -7.343 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.633
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.1938
Biowin2 (Non-Linear Model) : 0.0002
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.7610 (months )
Biowin4 (Primary Survey Model) : 2.7370 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0103
Biowin6 (MITI Non-Linear Model): 0.0103
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.3815
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): 0.00379 Pa (2.84E-005 mm Hg)
Log Koa (Koawin est ): 11.633
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000792
Octanol/air (Koa) model: 0.105
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0278
Mackay model : 0.0596
Octanol/air (Koa) model: 0.894
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 117.5083 E-12 cm3/molecule-sec
Half-Life = 0.091 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.092 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0437 (Junge-Pankow, Mackay avg)
0.894 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 8853 L/kg (MCI method)
Log Koc: 3.947 (MCI method)
Koc : 713.7 L/kg (Kow method)
Log Koc: 2.853 (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 = 2.500 (BCF = 316.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2917 days (HL = 0.5108 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.292 (BCF = 196)
Log BAF Arnot-Gobas method (upper trophic) = 2.292 (BAF = 196.1)
log Kow used: 4.29 (estimated)
Volatilization from Water:
Henry LC: 1.11E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.864E+005 hours (3.693E+004 days)
Half-Life from Model Lake : 9.67E+006 hours (4.029E+005 days)
Removal In Wastewater Treatment:
Total removal: 44.73 percent
Total biodegradation: 0.44 percent
Total sludge adsorption: 44.29 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 0.00475 2.18 1000
Water 8.37 1.44e+003 1000
Soil 86 2.88e+003 1000
Sediment 5.61 1.3e+004 0
Persistence Time: 2.85e+003 hr