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: 036731-41-6

SMILES : n1c(CC)cnc(C)c1


MOL FOR: C7 H10 N2

MOL WT : 122.17

------------------------------ 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) = 1.53

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):

Boiling Pt (deg C): 189.48 (Adapted Stein & Brown method)

Melting Pt (deg C): 17.11 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.608 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 81 (Mean VP of Antoine & Grain methods)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 4903

log Kow used: 1.53 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 21405 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 4.72E-006 atm-m3/mole (4.78E-001 Pa-m3/mole)

Group Method: 1.99E-008 atm-m3/mole (2.01E-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: 1.993E-005 atm-m3/mole (2.020E+000 Pa-m3/mole)

VP: 0.608 mm Hg (source: MPBPVP)

WS: 4.9E+003 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 1.53 (KowWin est)

Log Kaw used: -3.715 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.245

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7987

Biowin2 (Non-Linear Model) : 0.9189

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7795 (weeks )

Biowin4 (Primary Survey Model) : 3.5344 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3513

Biowin6 (MITI Non-Linear Model): 0.3638

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.0721

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): 73.7 Pa (0.553 mm Hg)

Log Koa (Koawin est ): 5.245

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 4.07E-008

Octanol/air (Koa) model: 4.32E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.47E-006

Mackay model : 3.25E-006

Octanol/air (Koa) model: 3.45E-006

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 1.9688 E-12 cm3/molecule-sec

Half-Life = 5.433 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 65.193 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

2.36E-006 (Junge-Pankow, Mackay avg)

3.45E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 181.3 L/kg (MCI method)

Log Koc: 2.258 (MCI method)

Koc : 147.8 L/kg (Kow method)

Log Koc: 2.170 (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 = 0.674 (BCF = 4.718 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.6711 days (HL = 0.2133 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.602 (BCF = 3.997)

Log BAF Arnot-Gobas method (upper trophic) = 0.602 (BAF = 3.997)

log Kow used: 1.53 (estimated)

Volatilization from Water:

Henry LC: 4.72E-006 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 138.2 hours (5.76 days)

Half-Life from Model Lake : 1601 hours (66.69 days)

Removal In Wastewater Treatment:

Total removal: 2.24 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.88 percent

Total to Air: 0.27 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 4.39 130 1000

Water 25.5 360 1000

Soil 69.9 720 1000

Sediment 0.226 3.24e+003 0

Persistence Time: 478 hr

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