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: 000098-89-5

SMILES : O=C(O)C(CCCC1)C1

CHEM : Cyclohexanecarboxylic acid

MOL FOR: C7 H12 O2

MOL WT : 128.17

------------------------------ 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) = 2.36

Log Kow (Exper. database match) = 1.96

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

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

Boiling Pt (deg C): 235.07 (Adapted Stein & Brown method)

Melting Pt (deg C): 43.53 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0568 (Modified Grain method)

VP (Pa, 25 deg C) : 7.58 (Modified Grain method)

MP (exp database): 31.5 deg C

BP (exp database): 232.5 deg C

Subcooled liquid VP: 0.065 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 4919

log Kow used: 1.96 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 4600 mg/L (25 deg C)

Exper. Ref: NIYAZOU,AN ET AL (1975)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 22651 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics-acid

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

Bond Method : 9.96E-007 atm-m3/mole (1.01E-001 Pa-m3/mole)

Group Method: 2.94E-007 atm-m3/mole (2.98E-002 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: 1.947E-006 atm-m3/mole (1.973E-001 Pa-m3/mole)

VP: 0.0568 mm Hg (source: MPBPVP)

WS: 4.92E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.96 (exp database)

Log Kaw used: -4.390 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.350

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7592

Biowin2 (Non-Linear Model) : 0.8620

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.2805 (days-weeks )

Biowin4 (Primary Survey Model) : 4.0484 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6231

Biowin6 (MITI Non-Linear Model): 0.7337

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4622

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): 8.67 Pa (0.065 mm Hg)

Log Koa (Koawin est ): 6.350

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

Mackay model : 3.46E-007

Octanol/air (Koa) model: 5.5E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.25E-005

Mackay model : 2.77E-005

Octanol/air (Koa) model: 4.4E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 9.7865 E-12 cm3/molecule-sec

Half-Life = 1.093 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 13.115 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

2.01E-005 (Junge-Pankow, Mackay avg)

4.4E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 16.55 L/kg (MCI method)

Log Koc: 1.219 (MCI method)

Koc : 17.37 L/kg (Kow method)

Log Koc: 1.240 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.3892 days (HL = 0.4081 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.983 (BCF = 9.623)

Log BAF Arnot-Gobas method (upper trophic) = 0.983 (BAF = 9.623)

log Kow used: 1.96 (expkow database)

Volatilization from Water:

Henry LC: 2.94E-007 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 2256 hours (93.99 days)

Half-Life from Model Lake : 2.47E+004 hours (1029 days)

Removal In Wastewater Treatment:

Total removal: 2.23 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.11 percent

Total to Air: 0.02 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 2.58 26.2 1000

Water 32.5 208 1000

Soil 64.8 416 1000

Sediment 0.0763 1.87e+003 0

Persistence Time: 292 hr

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