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CAS Number:
SMILES : CC1C(c2c(C1(C)C)cc(cc2)c3ncncc3)(C)C
CHEM :
MOL FOR: C18 H22 N2
MOL WT : 266.39
------------------------------ 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) = 5.34
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 371.43 (Adapted Stein & Brown method)
Melting Pt (deg C): 142.11 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.66E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000355 (Modified Grain method)
Subcooled liquid VP: 4.07E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00542 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.5298
log Kow used: 5.34 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.3668 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.59E-007 atm-m3/mole (6.67E-002 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: 1.760E-006 atm-m3/mole (1.783E-001 Pa-m3/mole)
VP: 2.66E-006 mm Hg (source: MPBPVP)
WS: 0.53 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.34 (KowWin est)
Log Kaw used: -4.570 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.910
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2529
Biowin2 (Non-Linear Model) : 0.0145
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1862 (months )
Biowin4 (Primary Survey Model) : 3.1565 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1187
Biowin6 (MITI Non-Linear Model): 0.0246
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.7634
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): 0.00543 Pa (4.07E-005 mm Hg)
Log Koa (Koawin est ): 9.910
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000553
Octanol/air (Koa) model: 0.002
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0196
Mackay model : 0.0424
Octanol/air (Koa) model: 0.138
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 12.0672 E-12 cm3/molecule-sec
Half-Life = 0.886 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 10.636 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.031 (Junge-Pankow, Mackay avg)
0.138 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 7.527E+004 L/kg (MCI method)
Log Koc: 4.877 (MCI method)
Koc : 1.893E+004 L/kg (Kow method)
Log Koc: 4.277 (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 = 3.189 (BCF = 1544 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.2751 days (HL = 18.84 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.684 (BCF = 4832)
Log BAF Arnot-Gobas method (upper trophic) = 4.190 (BAF = 1.548e+004)
log Kow used: 5.34 (estimated)
Volatilization from Water:
Henry LC: 6.59E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1452 hours (60.49 days)
Half-Life from Model Lake : 1.597E+004 hours (665.6 days)
Removal In Wastewater Treatment:
Total removal: 85.90 percent
Total biodegradation: 0.73 percent
Total sludge adsorption: 85.17 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 0.264 21.3 1000
Water 6.8 1.44e+003 1000
Soil 56.6 2.88e+003 1000
Sediment 36.3 1.3e+004 0
Persistence Time: 2.66e+003 hr