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 Number: 68227-31-6

SMILES : OC(CCC(=C)CC)(CC)C

CHEM : 3-Octanol, 3-methyl-6-methylene-

MOL FOR: C10 H20 O1

MOL WT : 156.27

------------------------------ EPI SUMMARY (v4.11) --------------------------

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 v1.68 estimate) = 3.60

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

Boiling Pt (deg C): 197.93 (Adapted Stein & Brown method)

Melting Pt (deg C): -10.63 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0835 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 11.1 (Mean VP of Antoine & Grain methods)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 195.4

log Kow used: 3.60 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 324.8 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Neutral Organics

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

Bond Method : 4.81E-005 atm-m3/mole (4.87E+000 Pa-m3/mole)

Group Method: 3.30E-005 atm-m3/mole (3.34E+000 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: 8.787E-005 atm-m3/mole (8.903E+000 Pa-m3/mole)

VP: 0.0835 mm Hg (source: MPBPVP)

WS: 195 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.60 (KowWin est)

Log Kaw used: -2.706 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.306

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.4892

Biowin2 (Non-Linear Model) : 0.2822

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6417 (weeks-months)

Biowin4 (Primary Survey Model) : 3.4688 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5261

Biowin6 (MITI Non-Linear Model): 0.5613

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.2201

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): 9.99 Pa (0.0749 mm Hg)

Log Koa (Koawin est ): 6.306

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

Mackay model : 3E-007

Octanol/air (Koa) model: 4.97E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.09E-005

Mackay model : 2.4E-005

Octanol/air (Koa) model: 3.97E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 62.3889 E-12 cm3/molecule-sec

Half-Life = 0.171 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.057 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec

Half-Life = 0.955 Days (at 7E11 mol/cm3)

Half-Life = 22.920 Hrs

Fraction sorbed to airborne particulates (phi):

1.74E-005 (Junge-Pankow, Mackay avg)

3.97E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 78.76 L/kg (MCI method)

Log Koc: 1.896 (MCI method)

Koc : 319.8 L/kg (Kow method)

Log Koc: 2.505 (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 v3.01):

Log BCF from regression-based method = 2.040 (BCF = 109.6 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.1012 days (HL = 0.7922 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.267 (BCF = 185.1)

Log BAF Arnot-Gobas method (upper trophic) = 2.268 (BAF = 185.2)

log Kow used: 3.60 (estimated)

Volatilization from Water:

Henry LC: 4.81E-005 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 16.49 hours

Half-Life from Model Lake : 284.7 hours (11.86 days)

Removal In Wastewater Treatment:

Total removal: 17.48 percent

Total biodegradation: 0.20 percent

Total sludge adsorption: 15.13 percent

Total to Air: 2.15 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.307 3.49 1000

Water 24.9 900 1000

Soil 74.7 1.8e+003 1000

Sediment 0.141 8.1e+003 0

Persistence Time: 731 hr

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