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CAS Num: 067634-22-4

SMILES : O=C(OCC(C(CC(C1)C)C)C1)C

CHEM : Cyclohexanemethanol, 2,4-dimethyl-, acetate

MOL FOR: C11 H20 O2

MOL WT : 184.28

------------------------------ 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) = 3.97

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

Boiling Pt (deg C): 227.17 (Adapted Stein & Brown method)

Melting Pt (deg C): 0.39 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0906 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 12.1 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 21.4

log Kow used: 3.97 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 102.69 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 7.46E-004 atm-m3/mole (7.56E+001 Pa-m3/mole)

Group Method: 3.54E-004 atm-m3/mole (3.58E+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: 1.027E-003 atm-m3/mole (1.040E+002 Pa-m3/mole)

VP: 0.0906 mm Hg (source: MPBPVP)

WS: 21.4 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.97 (KowWin est)

Log Kaw used: -1.516 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.486

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8340

Biowin2 (Non-Linear Model) : 0.9887

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9321 (weeks )

Biowin4 (Primary Survey Model) : 3.8108 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6548

Biowin6 (MITI Non-Linear Model): 0.6132

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5535

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): 11.3 Pa (0.0851 mm Hg)

Log Koa (Koawin est ): 5.486

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

Mackay model : 2.64E-007

Octanol/air (Koa) model: 7.52E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 9.55E-006

Mackay model : 2.12E-005

Octanol/air (Koa) model: 6.01E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 15.9341 E-12 cm3/molecule-sec

Half-Life = 0.671 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 8.055 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

1.54E-005 (Junge-Pankow, Mackay avg)

6.01E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 301.1 L/kg (MCI method)

Log Koc: 2.479 (MCI method)

Koc : 1136 L/kg (Kow method)

Log Koc: 3.055 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 6.778E-002 L/mol-sec

Kb Half-Life at pH 8: 118.354 days

Kb Half-Life at pH 7: 3.240 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 2.286 (BCF = 193.1 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.4642 days (HL = 0.3434 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.104 (BCF = 127)

Log BAF Arnot-Gobas method (upper trophic) = 2.104 (BAF = 127)

log Kow used: 3.97 (estimated)

Volatilization from Water:

Henry LC: 0.000354 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 3.63 hours

Half-Life from Model Lake : 153.4 hours (6.393 days)

Removal In Wastewater Treatment:

Total removal: 37.17 percent

Total biodegradation: 0.28 percent

Total sludge adsorption: 26.89 percent

Total to Air: 9.99 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 2.57 16.1 1000

Water 21.2 360 1000

Soil 75.9 720 1000

Sediment 0.277 3.24e+003 0

Persistence Time: 368 hr

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