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: 000080-53-5


CHEM : Cyclohexanemethanol, 4-hydroxy-.alpha.,.alpha.,4-trimethyl-

MOL FOR: C10 H20 O2

MOL WT : 172.27

------------------------------ 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) = 2.32

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

Boiling Pt (deg C): 252.66 (Adapted Stein & Brown method)

Melting Pt (deg C): 49.38 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000207 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0276 (Modified Grain method)

MP (exp database): 116 deg C

Subcooled liquid VP: 0.00164 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 625

log Kow used: 2.32 (estimated)

no-melting pt equation used

Water Sol (Exper. database match) = 1e+004 mg/L (20 deg C)

Exper. Ref: MERCK INDEX (1996)

Water Sol (Exper. database match) = 1000 mg/L (20 deg C)

Exper. Ref: MERCK INDEX (1996)

Water Sol (Exper. database match) = 4000 mg/L (25 deg C)

Exper. Ref: MERCK INDEX (1996)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 52183 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 5.56E-007 atm-m3/mole (5.63E-002 Pa-m3/mole)

Group Method: 1.41E-010 atm-m3/mole (1.43E-005 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: 7.507E-008 atm-m3/mole (7.607E-003 Pa-m3/mole)

VP: 0.000207 mm Hg (source: MPBPVP)

WS: 625 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.32 (KowWin est)

Log Kaw used: -4.643 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.963

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.2977

Biowin2 (Non-Linear Model) : 0.0530

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.3942 (weeks-months)

Biowin4 (Primary Survey Model) : 3.2923 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4275

Biowin6 (MITI Non-Linear Model): 0.3155

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.5117

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): 0.219 Pa (0.00164 mm Hg)

Log Koa (Koawin est ): 6.963

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

Mackay model : 1.37E-005

Octanol/air (Koa) model: 2.25E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000495

Mackay model : 0.0011

Octanol/air (Koa) model: 0.00018

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 24.5406 E-12 cm3/molecule-sec

Half-Life = 0.436 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 5.230 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000796 (Junge-Pankow, Mackay avg)

0.00018 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 10 L/kg (MCI method)

Log Koc: 1.000 (MCI method)

Koc : 24.29 L/kg (Kow method)

Log Koc: 1.385 (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 = 1.198 (BCF = 15.79 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.7294 days (HL = 0.1865 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.223 (BCF = 16.72)

Log BAF Arnot-Gobas method (upper trophic) = 1.223 (BAF = 16.72)

log Kow used: 2.32 (estimated)

Volatilization from Water:

Henry LC: 5.56E-007 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1383 hours (57.64 days)

Half-Life from Model Lake : 1.52E+004 hours (633.4 days)

Removal In Wastewater Treatment:

Total removal: 2.71 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.58 percent

Total to Air: 0.03 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.673 10.5 1000

Water 43 900 1000

Soil 56.2 1.8e+003 1000

Sediment 0.103 8.1e+003 0

Persistence Time: 671 hr

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