BT

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: 000109-89-7

SMILES : N(CC)CC

CHEM : Ethanamine, N-ethyl-

MOL FOR: C4 H11 N1

MOL WT : 73.14

------------------------------ 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) = 0.81

Log Kow (Exper. database match) = 0.58

Exper. Ref: HANSCH,C ET AL. (1995)

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

Boiling Pt (deg C): 68.26 (Adapted Stein & Brown method)

Melting Pt (deg C): -79.73 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 236 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 3.14E+004 (Mean VP of Antoine & Grain methods)

MP (exp database): -50 deg C

BP (exp database): 55.5 deg C

VP (exp database): 2.37E+02 mm Hg (3.16E+004 Pa) at 25 deg C

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

Water Solubility at 25 deg C (mg/L): 4.369e+005

log Kow used: 0.58 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 1e+006 mg/L (25 deg C)

Exper. Ref: RIDDICK,JA ET AL. (1986)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 3.4079e+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 : 2.93E-005 atm-m3/mole (2.97E+000 Pa-m3/mole)

Group Method: 2.62E-005 atm-m3/mole (2.66E+000 Pa-m3/mole)

Exper Database: 2.55E-05 atm-m3/mole (2.58E+000 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]:

not available

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

Log Kow used: 0.58 (exp database)

Log Kaw used: -2.982 (exp database)

Log Koa (KOAWIN v1.10 estimate): 3.562

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8666

Biowin2 (Non-Linear Model) : 0.9561

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0620 (weeks )

Biowin4 (Primary Survey Model) : 3.7855 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6275

Biowin6 (MITI Non-Linear Model): 0.7364

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.9062

Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 3.16E+004 Pa (237 mm Hg)

Log Koa (): not available

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

Mackay model : 9.49E-011

Octanol/air (Koa) model: not available

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 3.43E-009

Mackay model : 7.59E-009

Octanol/air (Koa) model: not available

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 80.7070 E-12 cm3/molecule-sec

Half-Life = 0.133 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.590 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

Not available

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 27.09 L/kg (MCI method)

Log Koc: 1.433 (MCI method)

Koc : 15.93 L/kg (Kow method)

Log Koc: 1.202 (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) = -0.6010 days (HL = 0.2506 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.101 (BCF = 1.262)

Log BAF Arnot-Gobas method (upper trophic) = 0.101 (BAF = 1.262)

log Kow used: 0.58 (expkow database)

Volatilization from Water:

Henry LC: 2.55E-005 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 20.51 hours

Half-Life from Model Lake : 295.4 hours (12.31 days)

Removal In Wastewater Treatment:

Total removal: 3.23 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.75 percent

Total to Air: 1.39 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.393 3.18 1000

Water 32.2 360 1000

Soil 67.3 720 1000

Sediment 0.0953 3.24e+003 0

Persistence Time: 403 hr

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