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CAS Number: 946-18-9
SMILES : CC(C)CCc1nc2ccccc2n1
CHEM :
MOL FOR: C12 H16 N2
MOL WT : 188.27
------------------------------ 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) = 3.67
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 384.68 (Adapted Stein & Brown method)
Melting Pt (deg C): 125.53 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.94E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000259 (Modified Grain method)
Subcooled liquid VP: 1.95E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.0026 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 36.61
log Kow used: 3.67 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 23.366 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Imidazoles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.26E-006 atm-m3/mole (1.27E-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: 1.313E-008 atm-m3/mole (1.330E-003 Pa-m3/mole)
VP: 1.94E-006 mm Hg (source: MPBPVP)
WS: 36.6 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.67 (KowWin est)
Log Kaw used: -4.288 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.958
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7126
Biowin2 (Non-Linear Model) : 0.7135
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7083 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5076 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1288
Biowin6 (MITI Non-Linear Model): 0.1011
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0336
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): 0.0026 Pa (1.95E-005 mm Hg)
Log Koa (Koawin est ): 7.958
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00115
Octanol/air (Koa) model: 2.23E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.04
Mackay model : 0.0845
Octanol/air (Koa) model: 0.00178
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 94.7372 E-12 cm3/molecule-sec
Half-Life = 0.113 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.355 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0623 (Junge-Pankow, Mackay avg)
0.00178 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3344 L/kg (MCI method)
Log Koc: 3.524 (MCI method)
Koc : 2257 L/kg (Kow method)
Log Koc: 3.354 (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 = 2.090 (BCF = 123.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2387 days (HL = 0.5772 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.213 (BCF = 163.3)
Log BAF Arnot-Gobas method (upper trophic) = 2.213 (BAF = 163.3)
log Kow used: 3.67 (estimated)
Volatilization from Water:
Henry LC: 1.26E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 639 hours (26.62 days)
Half-Life from Model Lake : 7086 hours (295.2 days)
Removal In Wastewater Treatment:
Total removal: 17.57 percent
Total biodegradation: 0.22 percent
Total sludge adsorption: 17.29 percent
Total to Air: 0.06 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.114 2.71 1000
Water 17.1 900 1000
Soil 79.5 1.8e+003 1000
Sediment 3.29 8.1e+003 0
Persistence Time: 1.09e+003 hr