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CAS Num: 004361-23-3

SMILES : OC(CCC(C(CCC1)(C)C)C1C)C

CHEM : Cyclohexanepropanol, .alpha.,2,2,6-tetramethyl-

MOL FOR: C13 H26 O1

MOL WT : 198.35

------------------------------ 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) = 4.82

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

Boiling Pt (deg C): 263.23 (Adapted Stein & Brown method)

Melting Pt (deg C): 35.88 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00111 (Modified Grain method)

VP (Pa, 25 deg C) : 0.148 (Modified Grain method)

Subcooled liquid VP: 0.00139 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 11.11

log Kow used: 4.82 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 42.988 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 3.56E-005 atm-m3/mole (3.60E+000 Pa-m3/mole)

Group Method: 7.22E-005 atm-m3/mole (7.31E+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: 2.608E-005 atm-m3/mole (2.642E+000 Pa-m3/mole)

VP: 0.00111 mm Hg (source: MPBPVP)

WS: 11.1 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.82 (KowWin est)

Log Kaw used: -2.837 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.657

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6279

Biowin2 (Non-Linear Model) : 0.3981

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7087 (weeks-months)

Biowin4 (Primary Survey Model) : 3.5376 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4847

Biowin6 (MITI Non-Linear Model): 0.3752

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.0787

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): 0.185 Pa (0.00139 mm Hg)

Log Koa (Koawin est ): 7.657

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

Mackay model : 1.62E-005

Octanol/air (Koa) model: 1.11E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000584

Mackay model : 0.00129

Octanol/air (Koa) model: 0.000891

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 22.7712 E-12 cm3/molecule-sec

Half-Life = 0.470 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 5.637 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000939 (Junge-Pankow, Mackay avg)

0.000891 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 431.6 L/kg (MCI method)

Log Koc: 2.635 (MCI method)

Koc : 1513 L/kg (Kow method)

Log Koc: 3.180 (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 = 2.845 (BCF = 700.1 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.2263 days (HL = 1.684 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.801 (BCF = 631.8)

Log BAF Arnot-Gobas method (upper trophic) = 2.805 (BAF = 637.9)

log Kow used: 4.82 (estimated)

Volatilization from Water:

Henry LC: 7.22E-005 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 12.86 hours

Half-Life from Model Lake : 258.4 hours (10.76 days)

Removal In Wastewater Treatment:

Total removal: 71.64 percent

Total biodegradation: 0.62 percent

Total sludge adsorption: 70.10 percent

Total to Air: 0.92 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.672 11.3 1000

Water 16.5 900 1000

Soil 82.5 1.8e+003 1000

Sediment 0.393 8.1e+003 0

Persistence Time: 918 hr

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