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CAS Number:
SMILES : CC(C)(C)c1cncnc1C(C)(C)C
CHEM :
MOL FOR: C12 H20 N2
MOL WT : 192.31
------------------------------ 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) = 3.76
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 246.59 (Adapted Stein & Brown method)
Melting Pt (deg C): 57.42 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0159 (Modified Grain method)
VP (Pa, 25 deg C) : 2.11 (Modified Grain method)
Subcooled liquid VP: 0.0317 mm Hg (25 deg C, Mod-Grain method)
: 4.22 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 29.49
log Kow used: 3.76 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 421.48 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.95E-005 atm-m3/mole (1.97E+000 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: 1.364E-004 atm-m3/mole (1.382E+001 Pa-m3/mole)
VP: 0.0159 mm Hg (source: MPBPVP)
WS: 29.5 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.76 (KowWin est)
Log Kaw used: -3.098 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.858
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2881
Biowin2 (Non-Linear Model) : 0.0404
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3500 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2634 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2942
Biowin6 (MITI Non-Linear Model): 0.1334
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5007
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): 4.23 Pa (0.0317 mm Hg)
Log Koa (Koawin est ): 6.858
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.1E-007
Octanol/air (Koa) model: 1.77E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.56E-005
Mackay model : 5.68E-005
Octanol/air (Koa) model: 0.000142
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 1.6116 E-12 cm3/molecule-sec
Half-Life = 6.637 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 79.644 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
4.12E-005 (Junge-Pankow, Mackay avg)
0.000142 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1777 L/kg (MCI method)
Log Koc: 3.250 (MCI method)
Koc : 2531 L/kg (Kow method)
Log Koc: 3.403 (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 = 2.147 (BCF = 140.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.5317 days (HL = 3.402 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.628 (BCF = 424.6)
Log BAF Arnot-Gobas method (upper trophic) = 2.629 (BAF = 426)
log Kow used: 3.76 (estimated)
Volatilization from Water:
Henry LC: 1.95E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 43.05 hours (1.794 days)
Half-Life from Model Lake : 585.9 hours (24.41 days)
Removal In Wastewater Treatment:
Total removal: 21.18 percent
Total biodegradation: 0.24 percent
Total sludge adsorption: 20.08 percent
Total to Air: 0.86 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.29 159 1000
Water 16.6 900 1000
Soil 79.5 1.8e+003 1000
Sediment 1.66 8.1e+003 0
Persistence Time: 1.08e+003 hr