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: 21593-77-1

SMILES : O=C(C(N)CSCC=C)O

CHEM : S-ALLYLCYSTEINE

MOL FOR: C6 H11 N1 O2 S1

MOL WT : 161.22

------------------------------ EPI SUMMARY (v4.11) --------------------------

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) = -2.06

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

Boiling Pt (deg C): 375.62 (Adapted Stein & Brown method)

Melting Pt (deg C): 225.71 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.28E-007 (Modified Grain method)

VP (Pa, 25 deg C) : 3.03E-005 (Modified Grain method)

Subcooled liquid VP: 3.23E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.0043 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 3.291e+004

log Kow used: -2.06 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 16215 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Aliphatic Amines-acid

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

Bond Method : 2.09E-011 atm-m3/mole (2.12E-006 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: 1.470E-012 atm-m3/mole (1.489E-007 Pa-m3/mole)

VP: 2.28E-007 mm Hg (source: MPBPVP)

WS: 3.29E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: -2.06 (KowWin est)

Log Kaw used: -9.068 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.008

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8973

Biowin2 (Non-Linear Model) : 0.9222

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.2319 (weeks )

Biowin4 (Primary Survey Model) : 4.0440 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5137

Biowin6 (MITI Non-Linear Model): 0.3932

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.8657

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): 0.00431 Pa (3.23E-005 mm Hg)

Log Koa (Koawin est ): 7.008

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

Mackay model : 0.000697

Octanol/air (Koa) model: 2.5E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0245

Mackay model : 0.0528

Octanol/air (Koa) model: 0.0002

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 82.4097 E-12 cm3/molecule-sec

Half-Life = 0.130 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.557 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec

Half-Life = 0.955 Days (at 7E11 mol/cm3)

Half-Life = 22.920 Hrs

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.0387 (Junge-Pankow, Mackay avg)

0.0002 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 15.93 L/kg (MCI method)

Log Koc: 1.202 (MCI method)

Koc : 0.09874 L/kg (Kow method)

Log Koc: -1.006 (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 v3.01):

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

Log Biotransformation Half-life (HL) = -1.6423 days (HL = 0.02279 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: -2.06 (estimated)

Volatilization from Water:

Henry LC: 2.09E-011 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3.557E+007 hours (1.482E+006 days)

Half-Life from Model Lake : 3.88E+008 hours (1.617E+007 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 0.000448 2.74 1000

Water 28 360 1000

Soil 72 720 1000

Sediment 0.0699 3.24e+003 0

Persistence Time: 661 hr

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