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CAS Num: 000088-40-4

SMILES : O(c(c(ccc1C)C(C)(C)C)c1)C

CHEM : Benzene, 1-(1,1-dimethylethyl)-2-methoxy-4-methyl-

MOL FOR: C12 H18 O1

MOL WT : 178.28

------------------------------ 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) = 4.53

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

Boiling Pt (deg C): 230.33 (Adapted Stein & Brown method)

Melting Pt (deg C): 24.39 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0769 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 10.2 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 7.586

log Kow used: 4.53 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 7.7112 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 9.08E-004 atm-m3/mole (9.20E+001 Pa-m3/mole)

Group Method: 1.02E-002 atm-m3/mole (1.03E+003 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: 2.378E-003 atm-m3/mole (2.409E+002 Pa-m3/mole)

VP: 0.0769 mm Hg (source: MPBPVP)

WS: 7.59 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.53 (KowWin est)

Log Kaw used: -1.430 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.960

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6653

Biowin2 (Non-Linear Model) : 0.8291

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.4601 (weeks-months)

Biowin4 (Primary Survey Model) : 3.4457 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5124

Biowin6 (MITI Non-Linear Model): 0.4616

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.2965

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): 9.67 Pa (0.0725 mm Hg)

Log Koa (Koawin est ): 5.960

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

Mackay model : 3.1E-007

Octanol/air (Koa) model: 2.24E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.12E-005

Mackay model : 2.48E-005

Octanol/air (Koa) model: 1.79E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 68.8147 E-12 cm3/molecule-sec

Half-Life = 0.155 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.865 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

1.8E-005 (Junge-Pankow, Mackay avg)

1.79E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1050 L/kg (MCI method)

Log Koc: 3.021 (MCI method)

Koc : 3067 L/kg (Kow method)

Log Koc: 3.487 (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 = 2.656 (BCF = 453.3 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.4732 days (HL = 2.973 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.958 (BCF = 908)

Log BAF Arnot-Gobas method (upper trophic) = 2.964 (BAF = 921.5)

log Kow used: 4.53 (estimated)

Volatilization from Water:

Henry LC: 0.0102 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 1.439 hours

Half-Life from Model Lake : 127.7 hours (5.319 days)

Removal In Wastewater Treatment:

Total removal: 87.09 percent

Total biodegradation: 0.24 percent

Total sludge adsorption: 41.25 percent

Total to Air: 45.60 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.6 3.73 1000

Water 31.4 900 1000

Soil 65.1 1.8e+003 1000

Sediment 1.83 8.1e+003 0

Persistence Time: 253 hr

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