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: 541-05-9

SMILES : C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O1

CHEM : Cyclotrisiloxane, hexamethyl-

MOL FOR: C6 H18 O3 Si3

MOL WT : 222.47

------------------------------ 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) = 4.47

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

Boiling Pt (deg C): 113.51 (Adapted Stein & Brown method)

Melting Pt (deg C): 1.13 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 3.29 (Modified Grain method)

VP (Pa, 25 deg C) : 439 (Modified Grain method)

MP (exp database): 64.5 deg C

BP (exp database): 134 deg C

VP (exp database): 3.53E+00 mm Hg (4.71E+002 Pa) at 25 deg C

Subcooled liquid VP: 8.68 mm Hg (25 deg C, exp database VP )

: 1.16E+003 Pa (25 deg C, exp database VP )

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

Water Solubility at 25 deg C (mg/L): 1.571

log Kow used: 4.47 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1.4416 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 6.35E-002 atm-m3/mole (6.43E+003 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: 6.130E-001 atm-m3/mole (6.211E+004 Pa-m3/mole)

VP: 3.29 mm Hg (source: MPBPVP)

WS: 1.57 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.47 (KowWin est)

Log Kaw used: 0.414 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.056

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6416

Biowin2 (Non-Linear Model) : 0.4625

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7076 (weeks-months)

Biowin4 (Primary Survey Model) : 3.5268 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.0528

Biowin6 (MITI Non-Linear Model): 0.0223

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3587

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): 1.16E+003 Pa (8.68 mm Hg)

Log Koa (Koawin est ): 4.056

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

Mackay model : 2.59E-009

Octanol/air (Koa) model: 2.79E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 9.36E-008

Mackay model : 2.07E-007

Octanol/air (Koa) model: 2.23E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 0.8976 E-12 cm3/molecule-sec

Half-Life = 11.916 Days (12-hr day; 1.5E6 OH/cm3)

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

1.51E-007 (Junge-Pankow, Mackay avg)

2.23E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1860 L/kg (MCI method)

Log Koc: 3.270 (MCI method)

Koc : 7570 L/kg (Kow method)

Log Koc: 3.879 (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 = 2.614 (BCF = 411.3 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.7359 days (HL = 5.444 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.105 (BCF = 1274)

Log BAF Arnot-Gobas method (upper trophic) = 3.122 (BAF = 1324)

log Kow used: 4.47 (estimated)

Volatilization from Water:

Henry LC: 0.0635 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.536 hours

Half-Life from Model Lake : 141.8 hours (5.909 days)

Removal In Wastewater Treatment (recommended maximum 95%):

Total removal: 97.13 percent

Total biodegradation: 0.13 percent

Total sludge adsorption: 33.71 percent

Total to Air: 63.29 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 34.2 494 1000

Water 36.4 900 1000

Soil 25.6 1.8e+003 1000

Sediment 3.82 8.1e+003 0

Persistence Time: 215 hr

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