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 Num: 004124-63-4

SMILES : O=CCS

CHEM :

MOL FOR: C2 H4 O1 S1

MOL WT : 76.11

------------------------------ EPI SUMMARY (v4.00) --------------------------

Physical Property Inputs:

Water Solubility (mg/L): ------

Vapor Pressure (mm Hg) : ------

Henry LC (atm-m3/mole) : ------

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = -0.22

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

Boiling Pt (deg C): 119.90 (Adapted Stein & Brown method)

Melting Pt (deg C): -63.03 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 15.7 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 2.09E+003 (Mean VP of Antoine & Grain methods)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 2.056e+005

log Kow used: -0.22 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 2.0547e+005 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Aldehydes (Mono)

Thiols and Mercaptans

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

Bond Method : 2.41E-006 atm-m3/mole (2.44E-001 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: 7.647E-006 atm-m3/mole (7.749E-001 Pa-m3/mole)

VP: 15.7 mm Hg (source: MPBPVP)

WS: 2.06E+005 mg/L (source: WSKOWWIN)

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

Log Kow used: -0.22 (KowWin est)

Log Kaw used: -4.006 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 3.786

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9959

Biowin2 (Non-Linear Model) : 0.9999

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0533 (weeks )

Biowin4 (Primary Survey Model) : 3.9346 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.9465

Biowin6 (MITI Non-Linear Model): 0.9707

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.9846

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): 1.96E+003 Pa (14.7 mm Hg)

Log Koa (Koawin est ): 3.786

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

Mackay model : 1.53E-009

Octanol/air (Koa) model: 1.5E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 5.53E-008

Mackay model : 1.22E-007

Octanol/air (Koa) model: 1.2E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 58.7238 E-12 cm3/molecule-sec

Half-Life = 0.182 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.186 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

8.89E-008 (Junge-Pankow, Mackay avg)

1.2E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1 L/kg (MCI method)

Log Koc: 0.000 (MCI method)

Koc : 3.751 L/kg (Kow method)

Log Koc: 0.574 (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 v3.00):

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

Log Biotransformation Half-life (HL) = -1.5299 days (HL = 0.02952 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.033 (BCF = 0.9276)

Log BAF Arnot-Gobas method (upper trophic) = -0.033 (BAF = 0.9276)

log Kow used: -0.22 (estimated)

Volatilization from Water:

Henry LC: 2.41E-006 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 212.8 hours (8.868 days)

Half-Life from Model Lake : 2395 hours (99.79 days)

Removal In Wastewater Treatment:

Total removal: 1.98 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.75 percent

Total to Air: 0.14 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.643 4.37 1000

Water 47.3 360 1000

Soil 52 720 1000

Sediment 0.0884 3.24e+003 0

Persistence Time: 337 hr

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