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: 3040-38-8

SMILES : C(C(CC(=O)O)OC(=O)(C))N(H)(C)(C)C

CHEM : Acetyl-L-carnitine

MOL FOR: C9 H19 N1 O4

MOL WT : 205.26

------------------------------ 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) = -1.78

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

Boiling Pt (deg C): 457.54 (Adapted Stein & Brown method)

Melting Pt (deg C): 192.76 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 5.53E-009 (Modified Grain method)

VP (Pa, 25 deg C) : 7.38E-007 (Modified Grain method)

Subcooled liquid VP: 3.19E-007 mm Hg (25 deg C, Mod-Grain method)

: 4.26E-005 Pa (25 deg C, Mod-Grain method)

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

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

log Kow used: -1.78 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 26940 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters-acid

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

Bond Method : 8.22E-021 atm-m3/mole (8.33E-016 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: 1.494E-015 atm-m3/mole (1.513E-010 Pa-m3/mole)

VP: 5.53E-009 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: -1.78 (KowWin est)

Log Kaw used: -18.474 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 16.694

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8967

Biowin2 (Non-Linear Model) : 0.9920

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.2504 (days-weeks )

Biowin4 (Primary Survey Model) : 4.1661 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6669

Biowin6 (MITI Non-Linear Model): 0.7812

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3248

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): 4.25E-005 Pa (3.19E-007 mm Hg)

Log Koa (Koawin est ): 16.694

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

Mackay model : 0.0705

Octanol/air (Koa) model: 1.21E+004

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.718

Mackay model : 0.849

Octanol/air (Koa) model: 1

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 20.5982 E-12 cm3/molecule-sec

Half-Life = 0.519 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 6.231 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.784 (Junge-Pankow, Mackay avg)

1 (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 : 0.1043 L/kg (Kow method)

Log Koc: -0.982 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 9.082E-002 L/mol-sec

Kb Half-Life at pH 8: 88.325 days

Kb Half-Life at pH 7: 2.418 years

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

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -2.1526 days (HL = 0.007037 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8934)

Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8934)

log Kow used: -1.78 (estimated)

Volatilization from Water:

Henry LC: 8.22E-021 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.02E+017 hours (4.252E+015 days)

Half-Life from Model Lake : 1.113E+018 hours (4.638E+016 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 1.24e-012 12.5 1000

Water 28.1 208 1000

Soil 71.8 416 1000

Sediment 0.0592 1.87e+003 0

Persistence Time: 414 hr

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