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: 868-59-7

SMILES : SCC(N(H)(H)(H)CL)C(=O)OCC

CHEM : L-CYSTEINE, ETHYL ESTER, HYDROCHLORIDE

MOL FOR: C5 H12 CL1 N1 O2 S1

MOL WT : 185.67

------------------------------ 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) = -2.18

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

Boiling Pt (deg C): 400.05 (Adapted Stein & Brown method)

Melting Pt (deg C): 157.28 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 8.78E-007 (Modified Grain method)

VP (Pa, 25 deg C) : 0.000117 (Modified Grain method)

MP (exp database): 123-125 deg C

Subcooled liquid VP: 8.29E-006 mm Hg (25 deg C, Mod-Grain method)

: 0.00111 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: -2.18 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 6063 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

Thiols and Mercaptans

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

Bond Method : 2.09E-015 atm-m3/mole (2.11E-010 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: 2.145E-013 atm-m3/mole (2.173E-008 Pa-m3/mole)

VP: 8.78E-007 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: -2.18 (KowWin est)

Log Kaw used: -13.068 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 10.888

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8333

Biowin2 (Non-Linear Model) : 0.9885

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9291 (weeks )

Biowin4 (Primary Survey Model) : 3.8088 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5428

Biowin6 (MITI Non-Linear Model): 0.6560

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3768

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): 0.00111 Pa (8.29E-006 mm Hg)

Log Koa (Koawin est ): 10.888

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

Mackay model : 0.00271

Octanol/air (Koa) model: 0.019

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0893

Mackay model : 0.178

Octanol/air (Koa) model: 0.603

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 50.0019 E-12 cm3/molecule-sec

Half-Life = 0.214 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.567 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.134 (Junge-Pankow, Mackay avg)

0.603 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 37.14 L/kg (MCI method)

Log Koc: 1.570 (MCI method)

Koc : 0.4284 L/kg (Kow method)

Log Koc: -0.368 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 4.371E-002 L/mol-sec

Kb Half-Life at pH 8: 183.520 days

Kb Half-Life at pH 7: 5.024 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) = -3.3417 days (HL = 0.0004553 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8931)

Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8931)

log Kow used: -2.18 (estimated)

Volatilization from Water:

Henry LC: 2.09E-015 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3.817E+011 hours (1.59E+010 days)

Half-Life from Model Lake : 4.164E+012 hours (1.735E+011 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 4.25e-008 5.13 1000

Water 23.3 360 1000

Soil 76.6 720 1000

Sediment 0.0785 3.24e+003 0

Persistence Time: 705 hr

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