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CAS Number:
SMILES : CC1C(C2CCc3nccnc3C2C1(C)C)(C)C
CHEM :
MOL FOR: C16 H24 N2
MOL WT : 244.38
------------------------------ 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) = 4.59
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 317.02 (Adapted Stein & Brown method)
Melting Pt (deg C): 115.18 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000101 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0135 (Modified Grain method)
Subcooled liquid VP: 0.000787 mm Hg (25 deg C, Mod-Grain method)
: 0.105 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3.031
log Kow used: 4.59 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.3518 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.17E-005 atm-m3/mole (1.19E+000 Pa-m3/mole)
Group Method: 1.31E-008 atm-m3/mole (1.33E-003 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.071E-005 atm-m3/mole (1.086E+000 Pa-m3/mole)
VP: 0.000101 mm Hg (source: MPBPVP)
WS: 3.03 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.59 (KowWin est)
Log Kaw used: -3.320 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.910
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3727
Biowin2 (Non-Linear Model) : 0.0599
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0852 (months )
Biowin4 (Primary Survey Model) : 3.0512 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1180
Biowin6 (MITI Non-Linear Model): 0.0363
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6654
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): 0.105 Pa (0.000787 mm Hg)
Log Koa (Koawin est ): 7.910
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.86E-005
Octanol/air (Koa) model: 2E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00103
Mackay model : 0.00228
Octanol/air (Koa) model: 0.00159
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 10.1533 E-12 cm3/molecule-sec
Half-Life = 1.053 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 12.641 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00166 (Junge-Pankow, Mackay avg)
0.00159 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.312E+004 L/kg (MCI method)
Log Koc: 4.364 (MCI method)
Koc : 7284 L/kg (Kow method)
Log Koc: 3.862 (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 = 2.698 (BCF = 499.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1576 days (HL = 1.437 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.719 (BCF = 523.3)
Log BAF Arnot-Gobas method (upper trophic) = 2.721 (BAF = 525.5)
log Kow used: 4.59 (estimated)
Volatilization from Water:
Henry LC: 1.17E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 79.82 hours (3.326 days)
Half-Life from Model Lake : 1002 hours (41.74 days)
Removal In Wastewater Treatment:
Total removal: 60.81 percent
Total biodegradation: 0.55 percent
Total sludge adsorption: 60.02 percent
Total to Air: 0.24 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.479 25.3 1000
Water 10.1 1.44e+003 1000
Soil 71.6 2.88e+003 1000
Sediment 17.8 1.3e+004 0
Persistence Time: 1.94e+003 hr