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: 931-17-9

SMILES : OC(CCC1)C(O)C1

CHEM : 1,2-CYCLOHEXANEDIOL

MOL FOR: C6 H12 O2

MOL WT : 116.16

------------------------------ 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) = 0.51

Log Kow (Exper. database match) = 0.08

Exper. Ref: HANSCH,C ET AL. (1995)

Log Kow (Exper. database match) = 0.23

Exper. Ref: HANSCH,C ET AL. (1995)

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

Boiling Pt (deg C): 224.88 (Adapted Stein & Brown method)

Melting Pt (deg C): 13.32 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0018 (Modified Grain method)

VP (Pa, 25 deg C) : 0.241 (Modified Grain method)

MP (exp database): 100 deg C

BP (exp database): 120 @ 15 mm Hg deg C

Subcooled liquid VP: 0.00969 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 6.592e+004

log Kow used: 0.23 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1e+006 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Neutral Organics

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

Bond Method : 1.79E-007 atm-m3/mole (1.81E-002 Pa-m3/mole)

Group Method: 7.05E-011 atm-m3/mole (7.15E-006 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: 4.173E-009 atm-m3/mole (4.229E-004 Pa-m3/mole)

VP: 0.0018 mm Hg (source: MPBPVP)

WS: 6.59E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: 0.23 (exp database)

Log Kaw used: -5.136 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.366

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0097

Biowin2 (Non-Linear Model) : 0.9733

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.2624 (days-weeks )

Biowin4 (Primary Survey Model) : 3.9390 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7926

Biowin6 (MITI Non-Linear Model): 0.8662

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.7005

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): 1.29 Pa (0.00969 mm Hg)

Log Koa (Koawin est ): 5.366

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

Mackay model : 2.32E-006

Octanol/air (Koa) model: 5.7E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 8.39E-005

Mackay model : 0.000186

Octanol/air (Koa) model: 4.56E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 26.4774 E-12 cm3/molecule-sec

Half-Life = 0.404 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 4.848 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000135 (Junge-Pankow, Mackay avg)

4.56E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1 L/kg (MCI method)

Log Koc: 0.000 (MCI method)

Koc : 1.696 L/kg (Kow method)

Log Koc: 0.229 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.4772 days (HL = 0.03333 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.002 (BCF = 0.9961)

Log BAF Arnot-Gobas method (upper trophic) = -0.002 (BAF = 0.9961)

log Kow used: 0.23 (expkow database)

Volatilization from Water:

Henry LC: 1.79E-007 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3526 hours (146.9 days)

Half-Life from Model Lake : 3.856E+004 hours (1607 days)

Removal In Wastewater Treatment:

Total removal: 1.86 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.76 percent

Total to Air: 0.01 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.41 9.7 1000

Water 40.7 208 1000

Soil 57.8 416 1000

Sediment 0.072 1.87e+003 0

Persistence Time: 258 hr

Top of Page Home
Copyright © 1980-2021 The Good Scents Company (tgsc) Disclaimer Privacy Policy