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CAS Num: 000122-73-6

SMILES : O(Cc(cccc1)c1)CCC(C)C

CHEM : Benzene, (3-methylbutoxy)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) = 3.67

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

Boiling Pt (deg C): 237.60 (Adapted Stein & Brown method)

Melting Pt (deg C): 5.28 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0542 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 7.23 (Mean VP of Antoine & Grain methods)

BP (exp database): 237 deg C

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

Water Solubility at 25 deg C (mg/L): 41.57

log Kow used: 3.67 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 59.363 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 2.16E-004 atm-m3/mole (2.19E+001 Pa-m3/mole)

Group Method: 2.94E-005 atm-m3/mole (2.98E+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: 3.058E-004 atm-m3/mole (3.099E+001 Pa-m3/mole)

VP: 0.0542 mm Hg (source: MPBPVP)

WS: 41.6 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.67 (KowWin est)

Log Kaw used: -2.054 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.724

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.4434

Biowin2 (Non-Linear Model) : 0.2399

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8185 (weeks )

Biowin4 (Primary Survey Model) : 3.5857 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2176

Biowin6 (MITI Non-Linear Model): 0.1894

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.0395

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): 6.89 Pa (0.0517 mm Hg)

Log Koa (Koawin est ): 5.724

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

Mackay model : 4.35E-007

Octanol/air (Koa) model: 1.3E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.57E-005

Mackay model : 3.48E-005

Octanol/air (Koa) model: 1.04E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 24.2919 E-12 cm3/molecule-sec

Half-Life = 0.440 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 5.284 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

2.53E-005 (Junge-Pankow, Mackay avg)

1.04E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1014 L/kg (MCI method)

Log Koc: 3.006 (MCI method)

Koc : 732 L/kg (Kow method)

Log Koc: 2.864 (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 = 2.086 (BCF = 121.8 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.5790 days (HL = 0.2636 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.958 (BCF = 90.87)

Log BAF Arnot-Gobas method (upper trophic) = 1.958 (BAF = 90.87)

log Kow used: 3.67 (estimated)

Volatilization from Water:

Henry LC: 2.94E-005 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 27.95 hours (1.165 days)

Half-Life from Model Lake : 416.9 hours (17.37 days)

Removal In Wastewater Treatment:

Total removal: 18.71 percent

Total biodegradation: 0.22 percent

Total sludge adsorption: 17.17 percent

Total to Air: 1.32 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.05 10.6 1000

Water 23.3 360 1000

Soil 74.9 720 1000

Sediment 0.832 3.24e+003 0

Persistence Time: 455 hr

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