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: 444880-09-5

SMILES : CC1(C)CCOC(CC)S1

CHEM :

MOL FOR: C8 H16 O1 S1

MOL WT : 160.28

------------------------------ 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) = 2.31

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

Boiling Pt (deg C): 198.87 (Adapted Stein & Brown method)

Melting Pt (deg C): 20.14 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.382 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 50.9 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 723.6

log Kow used: 2.31 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 2296.4 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 1.67E-005 atm-m3/mole (1.69E+000 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: 1.113E-004 atm-m3/mole (1.128E+001 Pa-m3/mole)

VP: 0.382 mm Hg (source: MPBPVP)

WS: 724 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.31 (KowWin est)

Log Kaw used: -3.166 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.476

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.1400

Biowin2 (Non-Linear Model) : 0.0119

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6242 (weeks-months)

Biowin4 (Primary Survey Model) : 3.4533 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4070

Biowin6 (MITI Non-Linear Model): 0.2733

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.1687

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 46.5 Pa (0.349 mm Hg)

Log Koa (Koawin est ): 5.476

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

Mackay model : 6.45E-008

Octanol/air (Koa) model: 7.35E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 2.33E-006

Mackay model : 5.16E-006

Octanol/air (Koa) model: 5.88E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 127.9147 E-12 cm3/molecule-sec

Half-Life = 0.084 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.003 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

3.74E-006 (Junge-Pankow, Mackay avg)

5.88E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 140.1 L/kg (MCI method)

Log Koc: 2.146 (MCI method)

Koc : 129.5 L/kg (Kow method)

Log Koc: 2.112 (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 = 1.193 (BCF = 15.58 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.5945 days (HL = 0.2544 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.250 (BCF = 17.77)

Log BAF Arnot-Gobas method (upper trophic) = 1.250 (BAF = 17.77)

log Kow used: 2.31 (estimated)

Volatilization from Water:

Henry LC: 1.67E-005 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 45.68 hours (1.903 days)

Half-Life from Model Lake : 604.4 hours (25.19 days)

Removal In Wastewater Treatment:

Total removal: 3.55 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.54 percent

Total to Air: 0.91 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.123 2.01 1000

Water 22.2 900 1000

Soil 77.4 1.8e+003 1000

Sediment 0.194 8.1e+003 0

Persistence Time: 887 hr

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