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CAS Num: 074356-31-3

SMILES : OC(CCCCC)(C)CC(C)C

CHEM :

MOL FOR: C11 H24 O1

MOL WT : 172.31

------------------------------ 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) = 4.09

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

Boiling Pt (deg C): 212.58 (Adapted Stein & Brown method)

Melting Pt (deg C): -0.36 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0343 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 4.57 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 61.88

log Kow used: 4.09 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 102.5 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 7.26E-005 atm-m3/mole (7.35E+000 Pa-m3/mole)

Group Method: 1.41E-004 atm-m3/mole (1.43E+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: 1.257E-004 atm-m3/mole (1.273E+001 Pa-m3/mole)

VP: 0.0343 mm Hg (source: MPBPVP)

WS: 61.9 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.09 (KowWin est)

Log Kaw used: -2.528 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.618

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.5900

Biowin2 (Non-Linear Model) : 0.6643

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9046 (weeks )

Biowin4 (Primary Survey Model) : 3.7148 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4652

Biowin6 (MITI Non-Linear Model): 0.5189

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.1701

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): 4.16 Pa (0.0312 mm Hg)

Log Koa (Koawin est ): 6.618

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

Mackay model : 7.21E-007

Octanol/air (Koa) model: 1.02E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 2.6E-005

Mackay model : 5.77E-005

Octanol/air (Koa) model: 8.15E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 16.2508 E-12 cm3/molecule-sec

Half-Life = 0.658 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 7.898 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

4.19E-005 (Junge-Pankow, Mackay avg)

8.15E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 137.1 L/kg (MCI method)

Log Koc: 2.137 (MCI method)

Koc : 597 L/kg (Kow method)

Log Koc: 2.776 (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 = 2.368 (BCF = 233.5 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.0748 days (HL = 0.8417 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.446 (BCF = 279.4)

Log BAF Arnot-Gobas method (upper trophic) = 2.446 (BAF = 279.5)

log Kow used: 4.09 (estimated)

Volatilization from Water:

Henry LC: 7.26E-005 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 11.93 hours

Half-Life from Model Lake : 240.2 hours (10.01 days)

Removal In Wastewater Treatment:

Total removal: 36.27 percent

Total biodegradation: 0.35 percent

Total sludge adsorption: 33.53 percent

Total to Air: 2.39 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.9 15.8 1000

Water 25.1 360 1000

Soil 72.8 720 1000

Sediment 0.182 3.24e+003 0

Persistence Time: 406 hr

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