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CAS Number: 233665-90-2

SMILES : CCCCCCOC(C)OCCC(C)C

CHEM : 1-[1-(3-methylbutoxy)ethoxy]hexane

MOL FOR: C13 H28 O2

MOL WT : 216.37

------------------------------ 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) = 4.57

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

Boiling Pt (deg C): 240.91 (Adapted Stein & Brown method)

Melting Pt (deg C): 2.29 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0699 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 9.32 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 4.508

log Kow used: 4.57 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 19.354 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 8.60E-004 atm-m3/mole (8.71E+001 Pa-m3/mole)

Group Method: 1.34E-003 atm-m3/mole (1.36E+002 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: 4.414E-003 atm-m3/mole (4.473E+002 Pa-m3/mole)

VP: 0.0699 mm Hg (source: MPBPVP)

WS: 4.51 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.57 (KowWin est)

Log Kaw used: -1.454 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.024

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.0582

Biowin2 (Non-Linear Model) : 0.0062

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0020 (weeks )

Biowin4 (Primary Survey Model) : 3.7852 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3176

Biowin6 (MITI Non-Linear Model): 0.2592

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.4642

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): 8.96 Pa (0.0672 mm Hg)

Log Koa (Koawin est ): 6.024

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

Mackay model : 3.35E-007

Octanol/air (Koa) model: 2.59E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.21E-005

Mackay model : 2.68E-005

Octanol/air (Koa) model: 2.08E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 36.1880 E-12 cm3/molecule-sec

Half-Life = 0.296 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.547 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

1.94E-005 (Junge-Pankow, Mackay avg)

2.08E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 390.1 L/kg (MCI method)

Log Koc: 2.591 (MCI method)

Koc : 1869 L/kg (Kow method)

Log Koc: 3.272 (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 = 1.307 (BCF = 20.3 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.0673 days (HL = 1.168 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.638 (BCF = 434.2)

Log BAF Arnot-Gobas method (upper trophic) = 2.639 (BAF = 435.4)

log Kow used: 4.57 (estimated)

Volatilization from Water:

Henry LC: 0.00086 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.502 hours

Half-Life from Model Lake : 150.6 hours (6.277 days)

Removal In Wastewater Treatment:

Total removal: 66.48 percent

Total biodegradation: 0.47 percent

Total sludge adsorption: 55.04 percent

Total to Air: 10.96 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.61 7.09 1000

Water 21.7 360 1000

Soil 76.3 720 1000

Sediment 0.348 3.24e+003 0

Persistence Time: 322 hr

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