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CAS Number: 15987-02-7
SMILES : n1ccnc(c1C)CCCCC
CHEM :
MOL FOR: C10 H16 N2
MOL WT : 164.25
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 3.00
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 246.56 (Adapted Stein & Brown method)
Melting Pt (deg C): 50.56 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0185 (Modified Grain method)
VP (Pa, 25 deg C) : 2.46 (Modified Grain method)
Subcooled liquid VP: 0.0317 mm Hg (25 deg C, Mod-Grain method)
: 4.23 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 179.7
log Kow used: 3.00 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 704.71 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.10E-005 atm-m3/mole (1.12E+000 Pa-m3/mole)
Group Method: 5.60E-008 atm-m3/mole (5.68E-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: 2.225E-005 atm-m3/mole (2.254E+000 Pa-m3/mole)
VP: 0.0185 mm Hg (source: MPBPVP)
WS: 180 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.00 (KowWin est)
Log Kaw used: -3.347 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.347
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8871
Biowin2 (Non-Linear Model) : 0.9753
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9848 (weeks )
Biowin4 (Primary Survey Model) : 3.7428 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3744
Biowin6 (MITI Non-Linear Model): 0.3810
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1677
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 ): 6.347
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.1E-007
Octanol/air (Koa) model: 5.46E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.56E-005
Mackay model : 5.68E-005
Octanol/air (Koa) model: 4.37E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 6.1585 E-12 cm3/molecule-sec
Half-Life = 1.737 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 20.841 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
4.12E-005 (Junge-Pankow, Mackay avg)
4.37E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1120 L/kg (MCI method)
Log Koc: 3.049 (MCI method)
Koc : 961.4 L/kg (Kow method)
Log Koc: 2.983 (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 = 1.646 (BCF = 44.25 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2195 days (HL = 0.6033 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.870 (BCF = 74.1)
Log BAF Arnot-Gobas method (upper trophic) = 1.870 (BAF = 74.1)
log Kow used: 3.00 (estimated)
Volatilization from Water:
Henry LC: 1.1E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 69.52 hours (2.897 days)
Half-Life from Model Lake : 865.9 hours (36.08 days)
Removal In Wastewater Treatment:
Total removal: 6.26 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 5.55 percent
Total to Air: 0.59 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.67 41.7 1000
Water 23.7 360 1000
Soil 72.7 720 1000
Sediment 0.927 3.24e+003 0
Persistence Time: 475 hr