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: 005340-36-3

SMILES : OC(CCCCC)(CC)C

CHEM : 3-Octanol, 3-methyl-

MOL FOR: C9 H20 O1

MOL WT : 144.26

------------------------------ 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) = 3.19

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

Boiling Pt (deg C): 184.69 (Adapted Stein & Brown method)

Melting Pt (deg C): -12.28 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.184 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 24.5 (Mean VP of Antoine & Grain methods)

BP (exp database): 97.5 @ 50 mm Hg deg C

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

Water Solubility at 25 deg C (mg/L): 495

log Kow used: 3.19 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 607.21 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 4.12E-005 atm-m3/mole (4.17E+000 Pa-m3/mole)

Group Method: 5.87E-005 atm-m3/mole (5.95E+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: 7.056E-005 atm-m3/mole (7.149E+000 Pa-m3/mole)

VP: 0.184 mm Hg (source: MPBPVP)

WS: 495 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.19 (KowWin est)

Log Kaw used: -2.774 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.964

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6034

Biowin2 (Non-Linear Model) : 0.7466

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9666 (weeks )

Biowin4 (Primary Survey Model) : 3.7552 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5989

Biowin6 (MITI Non-Linear Model): 0.7243

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.0754

Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 21.9 Pa (0.164 mm Hg)

Log Koa (Koawin est ): 5.964

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

Mackay model : 1.37E-007

Octanol/air (Koa) model: 2.26E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 4.96E-006

Mackay model : 1.1E-005

Octanol/air (Koa) model: 1.81E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 12.8810 E-12 cm3/molecule-sec

Half-Life = 0.830 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 9.964 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

7.97E-006 (Junge-Pankow, Mackay avg)

1.81E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 49.09 L/kg (MCI method)

Log Koc: 1.691 (MCI method)

Koc : 189.7 L/kg (Kow method)

Log Koc: 2.278 (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 = 1.769 (BCF = 58.71 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.3360 days (HL = 0.4613 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.943 (BCF = 87.62)

Log BAF Arnot-Gobas method (upper trophic) = 1.943 (BAF = 87.62)

log Kow used: 3.19 (estimated)

Volatilization from Water:

Henry LC: 4.12E-005 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 18.29 hours

Half-Life from Model Lake : 300.3 hours (12.51 days)

Removal In Wastewater Treatment:

Total removal: 9.63 percent

Total biodegradation: 0.14 percent

Total sludge adsorption: 7.44 percent

Total to Air: 2.05 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 2.36 19.9 1000

Water 30 360 1000

Soil 67.5 720 1000

Sediment 0.116 3.24e+003 0

Persistence Time: 387 hr

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