The Good Scents Company Information Listings

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CAS Number:


CHEM : 3-(4-hydroxy-4-methylcyclohexyl)butanal

MOL FOR: C11 H20 O2

MOL WT : 184.28

------------------------------ 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) = 2.42

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

Boiling Pt (deg C): 269.19 (Adapted Stein & Brown method)

Melting Pt (deg C): 49.47 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000569 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0759 (Modified Grain method)

Subcooled liquid VP: 0.000955 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 1460

log Kow used: 2.42 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 12160 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Aldehydes (Mono)

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

Bond Method : 1.40E-008 atm-m3/mole (1.42E-003 Pa-m3/mole)

Group Method: 2.74E-009 atm-m3/mole (2.78E-004 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: 9.450E-008 atm-m3/mole (9.575E-003 Pa-m3/mole)

VP: 0.000569 mm Hg (source: MPBPVP)

WS: 1.46E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.42 (KowWin est)

Log Kaw used: -6.242 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.662

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7605

Biowin2 (Non-Linear Model) : 0.9971

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6021 (weeks-months)

Biowin4 (Primary Survey Model) : 3.6251 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7338

Biowin6 (MITI Non-Linear Model): 0.8225

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.1152

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): 0.127 Pa (0.000955 mm Hg)

Log Koa (Koawin est ): 8.662

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

Mackay model : 2.36E-005

Octanol/air (Koa) model: 0.000113

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00085

Mackay model : 0.00188

Octanol/air (Koa) model: 0.00894

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 46.9190 E-12 cm3/molecule-sec

Half-Life = 0.228 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.736 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.00137 (Junge-Pankow, Mackay avg)

0.00894 (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 : 41.97 L/kg (Kow method)

Log Koc: 1.623 (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 = 1.263 (BCF = 18.32 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.5974 days (HL = 0.2527 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.333 (BCF = 21.53)

Log BAF Arnot-Gobas method (upper trophic) = 1.333 (BAF = 21.53)

log Kow used: 2.42 (estimated)

Volatilization from Water:

Henry LC: 2.74E-009 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 2.901E+005 hours (1.209E+004 days)

Half-Life from Model Lake : 3.165E+006 hours (1.319E+005 days)

Removal In Wastewater Treatment:

Total removal: 2.89 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.79 percent

Total to Air: 0.00 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.03 5.47 1000

Water 35.6 900 1000

Soil 64.3 1.8e+003 1000

Sediment 0.0851 8.1e+003 0

Persistence Time: 1.09e+003 hr

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