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: 093892-09-2

SMILES : CC(CCOC(OCCC(C)C)CCCCC)C

CHEM : Hexane, 1,1-bis(3-methylbutoxy)-

MOL FOR: C16 H34 O2

MOL WT : 258.45

------------------------------ 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) = 5.97

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

Boiling Pt (deg C): 281.36 (Adapted Stein & Brown method)

Melting Pt (deg C): 23.50 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00915 (Modified Grain method)

VP (Pa, 25 deg C) : 1.22 (Modified Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.1696

log Kow used: 5.97 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.94872 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 2.01E-003 atm-m3/mole (2.04E+002 Pa-m3/mole)

Group Method: 4.55E-003 atm-m3/mole (4.62E+002 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: 1.835E-002 atm-m3/mole (1.859E+003 Pa-m3/mole)

VP: 0.00915 mm Hg (source: MPBPVP)

WS: 0.17 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.97 (KowWin est)

Log Kaw used: -1.085 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.055

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.0382

Biowin2 (Non-Linear Model) : 0.0034

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9090 (weeks )

Biowin4 (Primary Survey Model) : 3.7244 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.1916

Biowin6 (MITI Non-Linear Model): 0.1283

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.6836

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): 1.22 Pa (0.00915 mm Hg)

Log Koa (Koawin est ): 7.055

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

Mackay model : 2.46E-006

Octanol/air (Koa) model: 2.79E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 8.88E-005

Mackay model : 0.000197

Octanol/air (Koa) model: 0.000223

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 41.7876 E-12 cm3/molecule-sec

Half-Life = 0.256 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.072 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000143 (Junge-Pankow, Mackay avg)

0.000223 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2079 L/kg (MCI method)

Log Koc: 3.318 (MCI method)

Koc : 1.112E+004 L/kg (Kow method)

Log Koc: 4.046 (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 = 2.231 (BCF = 170.2 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.4677 days (HL = 2.935 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.999 (BCF = 997.2)

Log BAF Arnot-Gobas method (upper trophic) = 3.141 (BAF = 1384)

log Kow used: 5.97 (estimated)

Volatilization from Water:

Henry LC: 0.00201 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.109 hours

Half-Life from Model Lake : 157.8 hours (6.575 days)

Removal In Wastewater Treatment:

Total removal: 92.33 percent

Total biodegradation: 0.74 percent

Total sludge adsorption: 89.97 percent

Total to Air: 1.61 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.15 6.14 1000

Water 17.9 360 1000

Soil 79.8 720 1000

Sediment 1.16 3.24e+003 0

Persistence Time: 369 hr

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