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 Number: 69537-38-8

SMILES : O=C(OCC(O)CN(CL)(C)(C)C)CCCCCCCCCCCCCCCCCCCCC

CHEM :

MOL FOR: C28 H58 CL1 N1 O3

MOL WT : 492.23

------------------------------ 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) = 5.32

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

Boiling Pt (deg C): 663.20 (Adapted Stein & Brown method)

Melting Pt (deg C): 288.83 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.69E-018 (Modified Grain method)

VP (Pa, 25 deg C) : 2.26E-016 (Modified Grain method)

Subcooled liquid VP: 1.44E-015 mm Hg (25 deg C, Mod-Grain method)

: 1.92E-013 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 0.02277

log Kow used: 5.32 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 3.0928e-006 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 1.85E-016 atm-m3/mole (1.88E-011 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: 4.807E-017 atm-m3/mole (4.871E-012 Pa-m3/mole)

VP: 1.69E-018 mm Hg (source: MPBPVP)

WS: 0.0228 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.32 (KowWin est)

Log Kaw used: -14.121 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 19.441

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9545

Biowin2 (Non-Linear Model) : 0.9552

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7099 (weeks-months)

Biowin4 (Primary Survey Model) : 3.7650 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7815

Biowin6 (MITI Non-Linear Model): 0.8096

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4729

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): 1.92E-013 Pa (1.44E-015 mm Hg)

Log Koa (Koawin est ): 19.441

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

Mackay model : 1.56E+007

Octanol/air (Koa) model: 6.78E+006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1

Mackay model : 1

Octanol/air (Koa) model: 1

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 53.8362 E-12 cm3/molecule-sec

Half-Life = 0.199 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.384 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

1 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.846E+005 L/kg (MCI method)

Log Koc: 5.266 (MCI method)

Koc : 2012 L/kg (Kow method)

Log Koc: 3.304 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Total Kb for pH > 8 at 25 deg C : 2.848E-002 L/mol-sec

Kb Half-Life at pH 8: 281.632 days

Kb Half-Life at pH 7: 7.711 years

(Total Kb applies only to esters, carbmates, alkyl halides)

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 1.850 (BCF = 70.79 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.6294 days (HL = 0.2347 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.983 (BCF = 96.23)

Log BAF Arnot-Gobas method (upper trophic) = 1.984 (BAF = 96.3)

log Kow used: 5.32 (estimated)

Volatilization from Water:

Henry LC: 1.85E-016 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 7.021E+012 hours (2.926E+011 days)

Half-Life from Model Lake : 7.66E+013 hours (3.192E+012 days)

Removal In Wastewater Treatment:

Total removal: 85.54 percent

Total biodegradation: 0.73 percent

Total sludge adsorption: 84.82 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 0.076 4.77 1000

Water 5.67 900 1000

Soil 45.7 1.8e+003 1000

Sediment 48.6 8.1e+003 0

Persistence Time: 2.24e+003 hr

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