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CAS Number: 10132-38-4
SMILES : CCCCc1nc(c(nc1C)C)C
CHEM :
MOL FOR: C11 H18 N2
MOL WT : 178.28
------------------------------ 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) = 3.60
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 263.77 (Adapted Stein & Brown method)
Melting Pt (deg C): 67.17 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00525 (Modified Grain method)
VP (Pa, 25 deg C) : 0.701 (Modified Grain method)
Subcooled liquid VP: 0.0131 mm Hg (25 deg C, Mod-Grain method)
: 1.74 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 47.05
log Kow used: 3.60 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 234.37 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.01E-005 atm-m3/mole (1.03E+000 Pa-m3/mole)
Group Method: 7.56E-008 atm-m3/mole (7.66E-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: 2.618E-005 atm-m3/mole (2.652E+000 Pa-m3/mole)
VP: 0.00525 mm Hg (source: MPBPVP)
WS: 47 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.60 (KowWin est)
Log Kaw used: -3.384 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.984
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9898
Biowin2 (Non-Linear Model) : 0.9903
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8041 (weeks )
Biowin4 (Primary Survey Model) : 3.5855 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3497
Biowin6 (MITI Non-Linear Model): 0.2798
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.7463
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): 1.75 Pa (0.0131 mm Hg)
Log Koa (Koawin est ): 6.984
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.72E-006
Octanol/air (Koa) model: 2.37E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.2E-005
Mackay model : 0.000137
Octanol/air (Koa) model: 0.000189
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 6.6270 E-12 cm3/molecule-sec
Half-Life = 1.614 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 19.368 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
9.97E-005 (Junge-Pankow, Mackay avg)
0.000189 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1614 L/kg (MCI method)
Log Koc: 3.208 (MCI method)
Koc : 2064 L/kg (Kow method)
Log Koc: 3.315 (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 = 2.044 (BCF = 110.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4451 days (HL = 0.3588 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.047 (BCF = 111.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.047 (BAF = 111.4)
log Kow used: 3.60 (estimated)
Volatilization from Water:
Henry LC: 1.01E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 78.76 hours (3.282 days)
Half-Life from Model Lake : 971.2 hours (40.47 days)
Removal In Wastewater Treatment:
Total removal: 15.95 percent
Total biodegradation: 0.20 percent
Total sludge adsorption: 15.27 percent
Total to Air: 0.48 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.53 38.7 1000
Water 23.6 360 1000
Soil 72.6 720 1000
Sediment 1.27 3.24e+003 0
Persistence Time: 477 hr