The Good Scents Company Information Listings

This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet

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

Top of Page Home
Copyright © 1980-2018 The Good Scents Company (tgsc) Disclaimer Privacy Policy