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: 34452-51-2

SMILES : C(C(=O)O(K))S

CHEM :

MOL FOR: C2 H3 O2 S1 K1

MOL WT : 130.20

------------------------------ 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) = -3.78

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

Boiling Pt (deg C): 432.57 (Adapted Stein & Brown method)

Melting Pt (deg C): 167.99 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 4.44E-008 (Modified Grain method)

VP (Pa, 25 deg C) : 5.92E-006 (Modified Grain method)

Subcooled liquid VP: 1.33E-006 mm Hg (25 deg C, Mod-Grain method)

: 0.000177 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: -3.78 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1.036e+005 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Thiols and Mercaptans-acid

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

Bond Method : Incomplete

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: 7.606E-015 atm-m3/mole (7.707E-010 Pa-m3/mole)

VP: 4.44E-008 mm Hg (source: MPBPVP)

WS: 1E+006 mg/L (source: WSKOWWIN)

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

Can Not Estimate (can not calculate HenryLC)

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7764

Biowin2 (Non-Linear Model) : 0.9124

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.3602 (days-weeks )

Biowin4 (Primary Survey Model) : 4.1004 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6687

Biowin6 (MITI Non-Linear Model): 0.8070

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 1.0488

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): 0.000177 Pa (1.33E-006 mm Hg)

Log Koa (): not available

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

Mackay model : 0.0169

Octanol/air (Koa) model: not available

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.379

Mackay model : 0.575

Octanol/air (Koa) model: not available

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 34.7584 E-12 cm3/molecule-sec

Half-Life = 0.308 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.693 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.477 (Junge-Pankow, Mackay avg)

not available (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.44 L/kg (MCI method)

Log Koc: 0.158 (MCI method)

Koc : 0.01161 L/kg (Kow method)

Log Koc: -1.935 (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) = -1.8191 days (HL = 0.01517 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.026 (BCF = 0.9423)

Log BAF Arnot-Gobas method (upper trophic) = -0.026 (BAF = 0.9423)

log Kow used: 0.09 (expkow database)

Volatilization from Water:

Henry LC: 7.61E-015 atm-m3/mole (calculated from VP/WS)

Half-Life from Model River: 8.783E+010 hours (3.66E+009 days)

Half-Life from Model Lake : 9.581E+011 hours (3.992E+010 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 4.71e-007 7.38 1000

Water 33.1 208 1000

Soil 66.8 416 1000

Sediment 0.0591 1.87e+003 0

Persistence Time: 393 hr

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