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: 068480-15-9

SMILES : OCC(C(CC(C1)C)C)C1

CHEM : Cyclohexanemethanol, 2,4-dimethyl-

MOL FOR: C9 H18 O1

MOL WT : 142.24

------------------------------ 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) = 2.96

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

Boiling Pt (deg C): 217.53 (Adapted Stein & Brown method)

Melting Pt (deg C): -4.45 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0253 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 3.37 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 780.9

log Kow used: 2.96 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1761.4 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 1.15E-005 atm-m3/mole (1.16E+000 Pa-m3/mole)

Group Method: 1.09E-005 atm-m3/mole (1.11E+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: 6.064E-006 atm-m3/mole (6.144E-001 Pa-m3/mole)

VP: 0.0253 mm Hg (source: MPBPVP)

WS: 781 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.96 (KowWin est)

Log Kaw used: -3.328 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.288

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8386

Biowin2 (Non-Linear Model) : 0.8915

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0448 (weeks )

Biowin4 (Primary Survey Model) : 3.7720 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5969

Biowin6 (MITI Non-Linear Model): 0.5530

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5940

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): 3.08 Pa (0.0231 mm Hg)

Log Koa (Koawin est ): 6.288

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

Mackay model : 9.74E-007

Octanol/air (Koa) model: 4.76E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 3.52E-005

Mackay model : 7.79E-005

Octanol/air (Koa) model: 3.81E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 18.2147 E-12 cm3/molecule-sec

Half-Life = 0.587 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 7.047 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

5.65E-005 (Junge-Pankow, Mackay avg)

3.81E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 56.36 L/kg (MCI method)

Log Koc: 1.751 (MCI method)

Koc : 141.6 L/kg (Kow method)

Log Koc: 2.151 (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 = 1.622 (BCF = 41.92 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.2116 days (HL = 0.6144 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.847 (BCF = 70.26)

Log BAF Arnot-Gobas method (upper trophic) = 1.847 (BAF = 70.26)

log Kow used: 2.96 (estimated)

Volatilization from Water:

Henry LC: 1.09E-005 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 65.28 hours (2.72 days)

Half-Life from Model Lake : 812.1 hours (33.84 days)

Removal In Wastewater Treatment:

Total removal: 5.93 percent

Total biodegradation: 0.12 percent

Total sludge adsorption: 5.22 percent

Total to Air: 0.58 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.45 14.1 1000

Water 30 360 1000

Soil 68.5 720 1000

Sediment 0.124 3.24e+003 0

Persistence Time: 418 hr

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