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: 000100-97-0


CHEM : 1,3,5,7-Tetraazatricyclo,7 decane

MOL FOR: C6 H12 N4

MOL WT : 140.19

------------------------------ 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) = -4.15

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

Boiling Pt (deg C): 208.59 (Adapted Stein & Brown method)

Melting Pt (deg C): 65.06 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.091 (Modified Grain method)

VP (Pa, 25 deg C) : 12.1 (Modified Grain method)

MP (exp database): >250 deg C

VP (exp database): 4.00E-03 mm Hg (5.33E-001 Pa) at 25 deg C

Subcooled liquid VP: 0.00996 mm Hg (25 deg C, exp database VP )

: 1.33 Pa (25 deg C, exp database VP )

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

Water Solubility at 25 deg C (mg/L): 1e+006

log Kow used: -4.15 (estimated)

no-melting pt equation used

Water Sol (Exper. database match) = 4.49e+005 mg/L (12 deg C)


Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1e+006 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Aliphatic Amines

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

Bond Method : 1.63E-001 atm-m3/mole (1.65E+004 Pa-m3/mole)

Group Method: Incomplete

Exper Database: 1.64E-09 atm-m3/mole (1.66E-004 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: 1.679E-008 atm-m3/mole (1.701E-003 Pa-m3/mole)

VP: 0.091 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: -4.15 (KowWin est)

Log Kaw used: -7.174 (exp database)

Log Koa (KOAWIN v1.10 estimate): 3.024

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : -0.1402

Biowin2 (Non-Linear Model) : 0.0004

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 1.8702 (months )

Biowin4 (Primary Survey Model) : 2.4935 (weeks-months)

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.0741

Biowin6 (MITI Non-Linear Model): 0.0304

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -4.1834

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): 1.33 Pa (0.00996 mm Hg)

Log Koa (Koawin est ): 3.024

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

Mackay model : 2.26E-006

Octanol/air (Koa) model: 2.59E-010

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 8.16E-005

Mackay model : 0.000181

Octanol/air (Koa) model: 2.08E-008

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 508.6900 E-12 cm3/molecule-sec

Half-Life = 0.021 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 15.139 Min

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000131 (Junge-Pankow, Mackay avg)

2.08E-008 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 10 L/kg (MCI method)

Log Koc: 1.000 (MCI method)

Koc : 0.02334 L/kg (Kow method)

Log Koc: -1.632 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -5.0797 days (HL = 8.324e-006 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)

Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.893)

log Kow used: -4.15 (estimated)

Volatilization from Water:

Henry LC: 1.64E-009 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 4.227E+005 hours (1.761E+004 days)

Half-Life from Model Lake : 4.611E+006 hours (1.921E+005 days)

Removal In Wastewater Treatment:

Total removal: 1.85 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.75 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 0.0102 0.505 1000

Water 39.5 1.44e+003 1000

Soil 60.4 2.88e+003 1000

Sediment 0.0957 1.3e+004 0

Persistence Time: 1.15e+003 hr

Top of Page Home
Copyright © 1980-2021 The Good Scents Company (tgsc) Disclaimer Privacy Policy