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CAS Number: 67845-58-3

SMILES : O=C(OC(C(OC)CC(C1)CCC)C1)C

CHEM : Cyclohexanol, 2-methoxy-4-propyl-, acetate

MOL FOR: C12 H22 O3

MOL WT : 214.31

------------------------------ 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) = 3.20

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

Boiling Pt (deg C): 263.29 (Adapted Stein & Brown method)

Melting Pt (deg C): 27.69 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0127 (Modified Grain method)

VP (Pa, 25 deg C) : 1.69 (Modified Grain method)

Subcooled liquid VP: 0.0134 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 67.78

log Kow used: 3.20 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 652.65 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 8.73E-006 atm-m3/mole (8.85E-001 Pa-m3/mole)

Group Method: 1.07E-006 atm-m3/mole (1.08E-001 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: 5.284E-005 atm-m3/mole (5.354E+000 Pa-m3/mole)

VP: 0.0127 mm Hg (source: MPBPVP)

WS: 67.8 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.20 (KowWin est)

Log Kaw used: -3.447 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.647

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.4723

Biowin2 (Non-Linear Model) : 0.6492

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8571 (weeks )

Biowin4 (Primary Survey Model) : 3.7578 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6164

Biowin6 (MITI Non-Linear Model): 0.4791

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3223

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): 1.79 Pa (0.0134 mm Hg)

Log Koa (Koawin est ): 6.647

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

Mackay model : 1.68E-006

Octanol/air (Koa) model: 1.09E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 6.06E-005

Mackay model : 0.000134

Octanol/air (Koa) model: 8.71E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 34.0498 E-12 cm3/molecule-sec

Half-Life = 0.314 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.770 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

9.75E-005 (Junge-Pankow, Mackay avg)

8.71E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 147.2 L/kg (MCI method)

Log Koc: 2.168 (MCI method)

Koc : 345.9 L/kg (Kow method)

Log Koc: 2.539 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Total Kb for pH > 8 at 25 deg C : 3.014E-002 L/mol-sec

Kb Half-Life at pH 8: 266.184 days

Kb Half-Life at pH 7: 7.288 years

(Total Kb applies only to esters, carbmates, alkyl halides)

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 1.781 (BCF = 60.35 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.7756 days (HL = 0.1677 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.692 (BCF = 49.21)

Log BAF Arnot-Gobas method (upper trophic) = 1.692 (BAF = 49.21)

log Kow used: 3.20 (estimated)

Volatilization from Water:

Henry LC: 1.07E-006 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 802.5 hours (33.44 days)

Half-Life from Model Lake : 8878 hours (369.9 days)

Removal In Wastewater Treatment:

Total removal: 7.85 percent

Total biodegradation: 0.14 percent

Total sludge adsorption: 7.66 percent

Total to Air: 0.06 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.714 7.54 1000

Water 26.8 360 1000

Soil 72.2 720 1000

Sediment 0.204 3.24e+003 0

Persistence Time: 453 hr

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