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: 005669-09-0

SMILES : CC(C)COC(C)OCC(C)C

CHEM :

MOL FOR: C10 H22 O2

MOL WT : 174.29

------------------------------ 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) = 3.02

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

Boiling Pt (deg C): 170.34 (Adapted Stein & Brown method)

Melting Pt (deg C): -42.72 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.97 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 263 (Mean VP of Antoine & Grain methods)

BP (exp database): 171.3 deg C

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

Water Solubility at 25 deg C (mg/L): 154

log Kow used: 3.02 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1066.9 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 3.68E-004 atm-m3/mole (3.72E+001 Pa-m3/mole)

Group Method: 5.73E-004 atm-m3/mole (5.81E+001 Pa-m3/mole)

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 2.934E-003 atm-m3/mole (2.972E+002 Pa-m3/mole)

VP: 1.97 mm Hg (source: MPBPVP)

WS: 154 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.02 (KowWin est)

Log Kaw used: -1.823 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.843

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : -0.0301

Biowin2 (Non-Linear Model) : 0.0018

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7967 (weeks )

Biowin4 (Primary Survey Model) : 3.5768 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.1455

Biowin6 (MITI Non-Linear Model): 0.1127

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.5218

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): 240 Pa (1.8 mm Hg)

Log Koa (Koawin est ): 4.843

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

Mackay model : 1.25E-008

Octanol/air (Koa) model: 1.71E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 4.51E-007

Mackay model : 1E-006

Octanol/air (Koa) model: 1.37E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 35.5324 E-12 cm3/molecule-sec

Half-Life = 0.301 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.612 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

7.26E-007 (Junge-Pankow, Mackay avg)

1.37E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 54.21 L/kg (MCI method)

Log Koc: 1.734 (MCI method)

Koc : 259.6 L/kg (Kow method)

Log Koc: 2.414 (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 = 1.661 (BCF = 45.83 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.4014 days (HL = 0.3968 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.819 (BCF = 65.99)

Log BAF Arnot-Gobas method (upper trophic) = 1.819 (BAF = 65.99)

log Kow used: 3.02 (estimated)

Volatilization from Water:

Henry LC: 0.000368 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3.448 hours

Half-Life from Model Lake : 148.3 hours (6.179 days)

Removal In Wastewater Treatment:

Total removal: 19.11 percent

Total biodegradation: 0.11 percent

Total sludge adsorption: 5.28 percent

Total to Air: 13.71 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 2.32 7.22 1000

Water 32.8 360 1000

Soil 64.7 720 1000

Sediment 0.133 3.24e+003 0

Persistence Time: 247 hr

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