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CAS Number:
SMILES : CC1C(C2=C(C1(C)C)c3nccnc3CC2)(C)C
CHEM :
MOL FOR: C16 H22 N2
MOL WT : 242.37
------------------------------ 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) = 4.98
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 324.22 (Adapted Stein & Brown method)
Melting Pt (deg C): 116.65 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.63E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00883 (Modified Grain method)
Subcooled liquid VP: 0.000534 mm Hg (25 deg C, Mod-Grain method)
: 0.0712 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.454
log Kow used: 4.98 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 13.401 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.77E-006 atm-m3/mole (6.85E-001 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: 1.454E-005 atm-m3/mole (1.473E+000 Pa-m3/mole)
VP: 6.63E-005 mm Hg (source: MPBPVP)
WS: 1.45 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.98 (KowWin est)
Log Kaw used: -3.558 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.538
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3190
Biowin2 (Non-Linear Model) : 0.0355
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1645 (months )
Biowin4 (Primary Survey Model) : 3.1227 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1213
Biowin6 (MITI Non-Linear Model): 0.0338
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6234
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): 0.0712 Pa (0.000534 mm Hg)
Log Koa (Koawin est ): 8.538
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.21E-005
Octanol/air (Koa) model: 8.47E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00152
Mackay model : 0.00336
Octanol/air (Koa) model: 0.00673
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 115.5498 E-12 cm3/molecule-sec
Half-Life = 0.093 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.111 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec
Half-Life = 0.084 Days (at 7E11 mol/cm3)
Half-Life = 2.015 Hrs
Fraction sorbed to airborne particulates (phi):
0.00244 (Junge-Pankow, Mackay avg)
0.00673 (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 : 1.197E+004 L/kg (Kow method)
Log Koc: 4.078 (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 = 2.953 (BCF = 897.8 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.5538 days (HL = 3.579 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.098 (BCF = 1254)
Log BAF Arnot-Gobas method (upper trophic) = 3.123 (BAF = 1328)
log Kow used: 4.98 (estimated)
Volatilization from Water:
Henry LC: 6.77E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 136.2 hours (5.676 days)
Half-Life from Model Lake : 1617 hours (67.36 days)
Removal In Wastewater Treatment:
Total removal: 77.09 percent
Total biodegradation: 0.67 percent
Total sludge adsorption: 76.34 percent
Total to Air: 0.07 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0269 1.06 1000
Water 10.3 1.44e+003 1000
Soil 71.5 2.88e+003 1000
Sediment 18.1 1.3e+004 0
Persistence Time: 1.93e+003 hr