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: 000122-51-0

SMILES : O(C(OCC)OCC)CC

CHEM : Ethane, 1,1 ,1 -[methylidynetris(oxy)]tris-

MOL FOR: C7 H16 O3

MOL WT : 148.20

------------------------------ 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) = 1.45

Log Kow (Exper. database match) = 1.20

Exper. Ref: HANSCH,C ET AL. (1995)

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

Boiling Pt (deg C): 154.06 (Adapted Stein & Brown method)

Melting Pt (deg C): -38.26 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 6.99 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 931 (Mean VP of Antoine & Grain methods)

BP (exp database): 143 deg C

VP (exp database): 3.86E+00 mm Hg (5.15E+002 Pa) at 25 deg C

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

Water Solubility at 25 deg C (mg/L): 7297

log Kow used: 1.20 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 8012.2 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 1.39E-006 atm-m3/mole (1.40E-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: 1.868E-004 atm-m3/mole (1.893E+001 Pa-m3/mole)

VP: 6.99 mm Hg (source: MPBPVP)

WS: 7.3E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.20 (exp database)

Log Kaw used: -4.245 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.445

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : -0.3651

Biowin2 (Non-Linear Model) : 0.0001

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8456 (weeks )

Biowin4 (Primary Survey Model) : 3.6047 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3745

Biowin6 (MITI Non-Linear Model): 0.3042

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.2623

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): 515 Pa (3.86 mm Hg)

Log Koa (Koawin est ): 5.445

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

Mackay model : 5.83E-009

Octanol/air (Koa) model: 6.84E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 2.11E-007

Mackay model : 4.66E-007

Octanol/air (Koa) model: 5.47E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 22.7804 E-12 cm3/molecule-sec

Half-Life = 0.470 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 5.634 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

3.38E-007 (Junge-Pankow, Mackay avg)

5.47E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 10 L/kg (MCI method)

Log Koc: 1.000 (MCI method)

Koc : 20.75 L/kg (Kow method)

Log Koc: 1.317 (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 = 0.459 (BCF = 2.876 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.9781 days (HL = 0.1052 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.347 (BCF = 2.222)

Log BAF Arnot-Gobas method (upper trophic) = 0.347 (BAF = 2.222)

log Kow used: 1.20 (expkow database)

Volatilization from Water:

Henry LC: 1.39E-006 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 514 hours (21.42 days)

Half-Life from Model Lake : 5709 hours (237.9 days)

Removal In Wastewater Treatment:

Total removal: 1.99 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.82 percent

Total to Air: 0.08 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.28 11.3 1000

Water 39.5 360 1000

Soil 59.1 720 1000

Sediment 0.089 3.24e+003 0

Persistence Time: 379 hr

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