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: 002216-52-6

SMILES : OC(C(CCC1C)C(C)C)C1

CHEM : Cyclohexanol, 5-methyl-2-(1-methylethyl)-, 1S-(1.alpha.,2.alpha.,5.b

eta.) -

MOL FOR: C10 H20 O1

MOL WT : 156.27

------------------------------ 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) = 3.38

Log Kow (Exper. database match) = 3.40

Exper. Ref: GRIFFIN,S ET AL. (1999)

Log Kow (Exper. database match) = 3.40

Exper. Ref: GRIFFIN,S ET AL. (1999)

Log Kow (Exper. database match) = 3.19

Exper. Ref: GRIFFIN,S ET AL. (1999)

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

Boiling Pt (deg C): 218.94 (Adapted Stein & Brown method)

Melting Pt (deg C): -5.90 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00767 (Modified Grain method)

VP (Pa, 25 deg C) : 1.02 (Modified Grain method)

MP (exp database): 79.5 deg C

BP (exp database): 216 deg C

VP (exp database): 6.37E-02 mm Hg (8.49E+000 Pa) at 25 deg C

Subcooled liquid VP: 0.22 mm Hg (25 deg C, exp database VP )

: 29.4 Pa (25 deg C, exp database VP )

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

Water Solubility at 25 deg C (mg/L): 434.5

log Kow used: 3.19 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 456 mg/L (25 deg C)

Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

Water Sol (Exper. database match) = 420 mg/L (25 deg C)

Exper. Ref: WAKITA,K ET AL. (1986)

Water Sol (Exper. database match) = 490 mg/L (25 deg C)

Exper. Ref: CHEMICALS INSPECTION AND TESTING INSTITU (1992)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 941.74 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 1.52E-005 atm-m3/mole (1.54E+000 Pa-m3/mole)

Group Method: 2.56E-005 atm-m3/mole (2.60E+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: 3.630E-006 atm-m3/mole (3.678E-001 Pa-m3/mole)

VP: 0.00767 mm Hg (source: MPBPVP)

WS: 435 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.19 (exp database)

Log Kaw used: -3.207 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.397

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8319

Biowin2 (Non-Linear Model) : 0.8707

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0138 (weeks )

Biowin4 (Primary Survey Model) : 3.7517 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4554

Biowin6 (MITI Non-Linear Model): 0.3314

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3226

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): 29.3 Pa (0.22 mm Hg)

Log Koa (Koawin est ): 6.397

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

Mackay model : 1.02E-007

Octanol/air (Koa) model: 6.12E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 3.69E-006

Mackay model : 8.18E-006

Octanol/air (Koa) model: 4.9E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 24.0849 E-12 cm3/molecule-sec

Half-Life = 0.444 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 5.329 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

5.94E-006 (Junge-Pankow, Mackay avg)

4.9E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 88.15 L/kg (MCI method)

Log Koc: 1.945 (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 = 1.772 (BCF = 59.12 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.1483 days (HL = 0.7108 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.368 (BCF = 23.36)

Log BAF Arnot-Gobas method (upper trophic) = 1.368 (BAF = 23.36)

log Kow used: 3.19 (expkow database)

Volatilization from Water:

Henry LC: 2.56E-005 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 29.87 hours (1.244 days)

Half-Life from Model Lake : 430.6 hours (17.94 days)

Removal In Wastewater Treatment:

Total removal: 8.92 percent

Total biodegradation: 0.14 percent

Total sludge adsorption: 7.48 percent

Total to Air: 1.30 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.2 10.7 1000

Water 27.8 360 1000

Soil 70.9 720 1000

Sediment 0.15 3.24e+003 0

Persistence Time: 417 hr

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