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CAS Number: 15987-02-7

SMILES : n1ccnc(c1C)CCCCC


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

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