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CAS Num: 003213-73-8

SMILES : O=C(O)CC(CC(CC1(C)C)C)C1

CHEM : Cyclohexaneacetic acid, 3,3,5-trimethyl-

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) = 4.14

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

Boiling Pt (deg C): 284.08 (Adapted Stein & Brown method)

Melting Pt (deg C): 76.13 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00148 (Modified Grain method)

VP (Pa, 25 deg C) : 0.197 (Modified Grain method)

Subcooled liquid VP: 0.00453 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 38.25

log Kow used: 4.14 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 369.61 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics-acid

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

Bond Method : 3.09E-006 atm-m3/mole (3.13E-001 Pa-m3/mole)

Group Method: 1.31E-006 atm-m3/mole (1.33E-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: 9.382E-006 atm-m3/mole (9.506E-001 Pa-m3/mole)

VP: 0.00148 mm Hg (source: MPBPVP)

WS: 38.3 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.14 (KowWin est)

Log Kaw used: -3.898 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.038

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.5486

Biowin2 (Non-Linear Model) : 0.3344

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9444 (weeks )

Biowin4 (Primary Survey Model) : 3.8140 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5474

Biowin6 (MITI Non-Linear Model): 0.4201

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.1948

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): 0.604 Pa (0.00453 mm Hg)

Log Koa (Koawin est ): 8.038

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

Mackay model : 4.97E-006

Octanol/air (Koa) model: 2.68E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000179

Mackay model : 0.000397

Octanol/air (Koa) model: 0.00214

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 12.6677 E-12 cm3/molecule-sec

Half-Life = 0.844 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 10.132 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000288 (Junge-Pankow, Mackay avg)

0.00214 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 110.8 L/kg (MCI method)

Log Koc: 2.045 (MCI method)

Koc : 279.1 L/kg (Kow method)

Log Koc: 2.446 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.4169 days (HL = 2.612 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.791 (BCF = 618.2)

Log BAF Arnot-Gobas method (upper trophic) = 2.793 (BAF = 621.2)

log Kow used: 4.14 (estimated)

Volatilization from Water:

Henry LC: 1.31E-006 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 608.1 hours (25.34 days)

Half-Life from Model Lake : 6748 hours (281.1 days)

Removal In Wastewater Treatment:

Total removal: 36.88 percent

Total biodegradation: 0.37 percent

Total sludge adsorption: 36.46 percent

Total to Air: 0.05 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.59 20.3 1000

Water 27.2 360 1000

Soil 71.1 720 1000

Sediment 0.17 3.24e+003 0

Persistence Time: 458 hr

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