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: 34300-94-2

SMILES : CC(C)(CCO)S

CHEM : 3-methyl-3-sulfanylbutan-1-ol

MOL FOR: C5 H12 O1 S1

MOL WT : 120.21

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

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 v1.67 estimate) = 1.16

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

Boiling Pt (deg C): 189.94 (Adapted Stein & Brown method)

Melting Pt (deg C): -15.05 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.135 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 18 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 1.014e+004

log Kow used: 1.16 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 17753 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Thiols and Mercaptans

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

Bond Method : 2.97E-007 atm-m3/mole (3.01E-002 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: 2.106E-006 atm-m3/mole (2.134E-001 Pa-m3/mole)

VP: 0.135 mm Hg (source: MPBPVP)

WS: 1.01E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.16 (KowWin est)

Log Kaw used: -4.916 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.076

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6651

Biowin2 (Non-Linear Model) : 0.6674

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8814 (weeks )

Biowin4 (Primary Survey Model) : 3.6503 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6829

Biowin6 (MITI Non-Linear Model): 0.7952

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5275

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): 16 Pa (0.12 mm Hg)

Log Koa (Koawin est ): 6.076

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

Mackay model : 1.88E-007

Octanol/air (Koa) model: 2.92E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 6.77E-006

Mackay model : 1.5E-005

Octanol/air (Koa) model: 2.34E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 38.4085 E-12 cm3/molecule-sec

Half-Life = 0.278 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.342 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

1.09E-005 (Junge-Pankow, Mackay avg)

2.34E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 7.541 L/kg (MCI method)

Log Koc: 0.877 (MCI method)

Koc : 14.3 L/kg (Kow method)

Log Koc: 1.155 (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 = 0.435 (BCF = 2.726 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.3088 days (HL = 0.04912 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.274 (BCF = 1.88)

Log BAF Arnot-Gobas method (upper trophic) = 0.274 (BAF = 1.88)

log Kow used: 1.16 (estimated)

Volatilization from Water:

Henry LC: 2.97E-007 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2162 hours (90.1 days)

Half-Life from Model Lake : 2.368E+004 hours (986.8 days)

Removal In Wastewater Treatment:

Total removal: 1.92 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.81 percent

Total to Air: 0.02 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.748 6.68 1000

Water 40.3 360 1000

Soil 58.8 720 1000

Sediment 0.0866 3.24e+003 0

Persistence Time: 385 hr

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