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CAS Number: 3074-77-9

SMILES : CCC(C)C(CC)CC

CHEM : HEXANE, 3-ETHYL-4-METHYL-

MOL FOR: C9 H20

MOL WT : 128.26

------------------------------ EPI SUMMARY (v4.11) --------------------------

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 v1.68 estimate) = 4.61

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

Boiling Pt (deg C): 115.07 (Adapted Stein & Brown method)

Melting Pt (deg C): -79.22 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 7.96 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 1.06E+003 (Mean VP of Antoine & Grain methods)

BP (exp database): 140 deg C

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 3.11

log Kow used: 4.61 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.79953 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Neutral Organics

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

Bond Method : 4.00E+000 atm-m3/mole (4.05E+005 Pa-m3/mole)

Group Method: 6.89E+000 atm-m3/mole (6.99E+005 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: 4.319E-001 atm-m3/mole (4.377E+004 Pa-m3/mole)

VP: 7.96 mm Hg (source: MPBPVP)

WS: 3.11 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.61 (KowWin est)

Log Kaw used: 2.214 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 2.396

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6865

Biowin2 (Non-Linear Model) : 0.7663

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9157 (weeks )

Biowin4 (Primary Survey Model) : 3.6627 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3791

Biowin6 (MITI Non-Linear Model): 0.4974

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.2641

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

LOG BioHC Half-Life (days) : 0.8834

BioHC Half-Life (days) : 7.6456

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 980 Pa (7.35 mm Hg)

Log Koa (Koawin est ): 2.396

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

Mackay model : 3.06E-009

Octanol/air (Koa) model: 6.11E-011

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.11E-007

Mackay model : 2.45E-007

Octanol/air (Koa) model: 4.89E-009

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 10.6607 E-12 cm3/molecule-sec

Half-Life = 1.003 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 12.040 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

1.78E-007 (Junge-Pankow, Mackay avg)

4.89E-009 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 658.9 L/kg (MCI method)

Log Koc: 2.819 (MCI method)

Koc : 1.001E+004 L/kg (Kow method)

Log Koc: 4.001 (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 v3.01):

Log BCF from regression-based method = 2.712 (BCF = 514.7 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.2227 days (HL = 1.67 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.777 (BCF = 597.9)

Log BAF Arnot-Gobas method (upper trophic) = 2.779 (BAF = 601.5)

log Kow used: 4.61 (estimated)

Volatilization from Water:

Henry LC: 4 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.156 hours

Half-Life from Model Lake : 107.6 hours (4.482 days)

Removal In Wastewater Treatment (recommended maximum 95%):

Total removal: 99.95 percent

Total biodegradation: 0.12 percent

Total sludge adsorption: 37.07 percent

Total to Air: 62.76 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 24.8 24.1 1000

Water 72.2 360 1000

Soil 1.17 720 1000

Sediment 1.78 3.24e+003 0

Persistence Time: 85.1 hr

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