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: 080480-24-6


CHEM : 1,3-Dioxane, 5-methyl-2-(1-methylbutyl)-5-propyl-

MOL FOR: C13 H26 O2

MOL WT : 214.35

------------------------------ 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) = 4.35

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

Boiling Pt (deg C): 253.14 (Adapted Stein & Brown method)

Melting Pt (deg C): 31.22 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0326 (Modified Grain method)

VP (Pa, 25 deg C) : 4.34 (Modified Grain method)

Subcooled liquid VP: 0.037 mm Hg (25 deg C, Mod-Grain method)

: 4.93 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 7.17

log Kow used: 4.35 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 45.158 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 3.79E-004 atm-m3/mole (3.84E+001 Pa-m3/mole)

Group Method: 1.86E-004 atm-m3/mole (1.88E+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: 1.282E-003 atm-m3/mole (1.299E+002 Pa-m3/mole)

VP: 0.0326 mm Hg (source: MPBPVP)

WS: 7.17 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.35 (KowWin est)

Log Kaw used: -1.810 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.160

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : -0.2332

Biowin2 (Non-Linear Model) : 0.0002

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.4960 (weeks-months)

Biowin4 (Primary Survey Model) : 3.3656 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3455

Biowin6 (MITI Non-Linear Model): 0.1918

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.5934

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): 4.93 Pa (0.037 mm Hg)

Log Koa (Koawin est ): 6.160

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

Mackay model : 6.08E-007

Octanol/air (Koa) model: 3.55E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 2.2E-005

Mackay model : 4.86E-005

Octanol/air (Koa) model: 2.84E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 31.4770 E-12 cm3/molecule-sec

Half-Life = 0.340 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 4.078 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

3.53E-005 (Junge-Pankow, Mackay avg)

2.84E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 365.8 L/kg (MCI method)

Log Koc: 2.563 (MCI method)

Koc : 1413 L/kg (Kow method)

Log Koc: 3.150 (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 = 2.534 (BCF = 342.2 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.0050 days (HL = 0.9885 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.548 (BCF = 353)

Log BAF Arnot-Gobas method (upper trophic) = 2.548 (BAF = 353.4)

log Kow used: 4.35 (estimated)

Volatilization from Water:

Henry LC: 0.000379 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3.756 hours

Half-Life from Model Lake : 163.7 hours (6.822 days)

Removal In Wastewater Treatment:

Total removal: 53.41 percent

Total biodegradation: 0.42 percent

Total sludge adsorption: 45.40 percent

Total to Air: 7.58 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.916 8.16 1000

Water 15.6 900 1000

Soil 83.2 1.8e+003 1000

Sediment 0.318 8.1e+003 0

Persistence Time: 682 hr

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