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CAS Num: 008037-19-2
SMILES : CN(CCC2)C2c1cnccc1
CHEM : Oils, tobacco
MOL FOR: C10 H14 N2
MOL WT : 162.24
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 1.00
Log Kow (Exper. database match) = 1.17
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 247.51 (Adapted Stein & Brown method)
Melting Pt (deg C): 57.34 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.032 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 4.26 (Mean VP of Antoine & Grain methods)
MP (exp database): -79 deg C
BP (exp database): 247 deg C
VP (exp database): 3.80E-02 mm Hg (5.07E+000 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1e+006
log Kow used: 1.17 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1e+006 mg/L ( deg C)
Exper. Ref: SEIDELL,A (1941)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.2026e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aliphatic Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.00E-009 atm-m3/mole (3.04E-004 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: 6.831E-009 atm-m3/mole (6.922E-004 Pa-m3/mole)
VP: 0.032 mm Hg (source: MPBPVP)
WS: 1E+006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.17 (exp database)
Log Kaw used: -6.911 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.081
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3105
Biowin2 (Non-Linear Model) : 0.0409
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3717 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3069 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1939
Biowin6 (MITI Non-Linear Model): 0.1207
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3860
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): 5.07 Pa (0.038 mm Hg)
Log Koa (Koawin est ): 8.081
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.92E-007
Octanol/air (Koa) model: 2.96E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.14E-005
Mackay model : 4.74E-005
Octanol/air (Koa) model: 0.00236
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 90.9918 E-12 cm3/molecule-sec
Half-Life = 0.118 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.411 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
3.44E-005 (Junge-Pankow, Mackay avg)
0.00236 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 521.5 L/kg (MCI method)
Log Koc: 2.717 (MCI method)
Koc : 48.23 L/kg (Kow method)
Log Koc: 1.683 (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 v3.00):
Log BCF from regression-based method = 0.439 (BCF = 2.748 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.1421 days (HL = 0.007209 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.083 (BCF = 1.211)
Log BAF Arnot-Gobas method (upper trophic) = 0.083 (BAF = 1.211)
log Kow used: 1.17 (expkow database)
Volatilization from Water:
Henry LC: 3E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.486E+005 hours (1.036E+004 days)
Half-Life from Model Lake : 2.712E+006 hours (1.13E+005 days)
Removal In Wastewater Treatment:
Total removal: 1.91 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.81 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 0.0192 2.82 1000
Water 13.5 900 1000
Soil 86.1 1.8e+003 1000
Sediment 0.389 8.1e+003 0
Persistence Time: 1.61e+003 hr