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CAS Number: 21862-63-5

SMILES : C1CC(O)CCC1C(C)(C)C

CHEM : Cyclohexanol, 4-(1,1-dimethylethyl)-, trans-

MOL FOR: C10 H20 O1

MOL WT : 156.27

------------------------------ EPI SUMMARY (v4.00) --------------------------

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 v1.67 estimate) = 3.42

Log Kow (Exper. database match) = 3.23

Exper. Ref: US EPA (2004)

Log Kow (Exper. database match) = 3.02

Exper. Ref: FUNASAKI,N ET AL. (1986)

Log Kow (Exper. database match) = 3.09

Exper. Ref: FUNASAKI,N ET AL. (1986)

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

Boiling Pt (deg C): 216.91 (Adapted Stein & Brown method)

Melting Pt (deg C): 4.34 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0108 (Modified Grain method)

VP (Pa, 25 deg C) : 1.45 (Modified Grain method)

MP (exp database): 62-70 deg C

BP (exp database): 110-115 @ 15 mm Hg deg C

VP (exp database): 7.00E-02 mm Hg (9.33E+000 Pa) at 20 deg C

Subcooled liquid VP: 0.163 mm Hg (20 deg C, exp database VP )

: 21.7 Pa (20 deg C, exp database VP )

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

Water Solubility at 25 deg C (mg/L): 528.9

log Kow used: 3.09 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 100 mg/L (20 deg C)

Exper. Ref: US EPA (2004)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1326.7 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: 2.13E-005 atm-m3/mole (2.16E+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: 4.199E-006 atm-m3/mole (4.254E-001 Pa-m3/mole)

VP: 0.0108 mm Hg (source: MPBPVP)

WS: 529 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.09 (exp database)

Log Kaw used: -3.207 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.297

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6479

Biowin2 (Non-Linear Model) : 0.5459

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8017 (weeks )

Biowin4 (Primary Survey Model) : 3.5983 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5810

Biowin6 (MITI Non-Linear Model): 0.5406

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.0053

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): 21.7 Pa (0.163 mm Hg)

Log Koa (Koawin est ): 6.297

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

Mackay model : 1.38E-007

Octanol/air (Koa) model: 4.86E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 4.99E-006

Mackay model : 1.1E-005

Octanol/air (Koa) model: 3.89E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 20.1767 E-12 cm3/molecule-sec

Half-Life = 0.530 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 6.361 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

8.01E-006 (Junge-Pankow, Mackay avg)

3.89E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 77.25 L/kg (MCI method)

Log Koc: 1.888 (MCI method)

Koc : 167 L/kg (Kow method)

Log Koc: 2.223 (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 = 1.706 (BCF = 50.79 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.2026 days (HL = 0.6272 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.938 (BCF = 86.65)

Log BAF Arnot-Gobas method (upper trophic) = 1.938 (BAF = 86.66)

log Kow used: 3.09 (expkow database)

Volatilization from Water:

Henry LC: 2.13E-005 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 35.64 hours (1.485 days)

Half-Life from Model Lake : 493.6 hours (20.57 days)

Removal In Wastewater Treatment:

Total removal: 7.60 percent

Total biodegradation: 0.13 percent

Total sludge adsorption: 6.36 percent

Total to Air: 1.11 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.38 12.7 1000

Water 28.4 360 1000

Soil 70.1 720 1000

Sediment 0.141 3.24e+003 0

Persistence Time: 417 hr

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