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CAS Number: 26946-66-7

SMILES : CC1(CCC(CC1)C(C)(C)OC)OC

CHEM : 1-methoxy-4-(2-methoxypropan-2-yl)-1-methylcyclohexane

MOL FOR: C12 H24 O2

MOL WT : 200.32

------------------------------ 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) = 3.31

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

Boiling Pt (deg C): 219.36 (Adapted Stein & Brown method)

Melting Pt (deg C): 20.09 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.204 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 27.1 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 64.54

log Kow used: 3.31 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 3070.6 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 5.70E-005 atm-m3/mole (5.77E+000 Pa-m3/mole)

Group Method: 2.68E-006 atm-m3/mole (2.72E-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: 8.331E-004 atm-m3/mole (8.442E+001 Pa-m3/mole)

VP: 0.204 mm Hg (source: MPBPVP)

WS: 64.5 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.31 (KowWin est)

Log Kaw used: -2.633 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.943

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : -0.4104

Biowin2 (Non-Linear Model) : 0.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.3149 (weeks-months)

Biowin4 (Primary Survey Model) : 3.2324 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3478

Biowin6 (MITI Non-Linear Model): 0.1468

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -1.1853

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): 25.3 Pa (0.19 mm Hg)

Log Koa (Koawin est ): 5.943

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

Mackay model : 1.18E-007

Octanol/air (Koa) model: 2.15E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 4.28E-006

Mackay model : 9.47E-006

Octanol/air (Koa) model: 1.72E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 24.2276 E-12 cm3/molecule-sec

Half-Life = 0.441 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 5.298 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

6.88E-006 (Junge-Pankow, Mackay avg)

1.72E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 162.3 L/kg (MCI method)

Log Koc: 2.210 (MCI method)

Koc : 375.6 L/kg (Kow method)

Log Koc: 2.575 (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 = 1.853 (BCF = 71.3 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.0527 days (HL = 0.8858 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.137 (BCF = 137.1)

Log BAF Arnot-Gobas method (upper trophic) = 2.137 (BAF = 137.1)

log Kow used: 3.31 (estimated)

Volatilization from Water:

Henry LC: 2.68E-006 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 310.6 hours (12.94 days)

Half-Life from Model Lake : 3508 hours (146.1 days)

Removal In Wastewater Treatment:

Total removal: 9.51 percent

Total biodegradation: 0.15 percent

Total sludge adsorption: 9.22 percent

Total to Air: 0.14 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.477 10.6 1000

Water 22.2 900 1000

Soil 77.1 1.8e+003 1000

Sediment 0.218 8.1e+003 0

Persistence Time: 953 hr

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