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CAS Num: 004747-07-3

SMILES : O(CCCCCC)C

CHEM : Hexane, 1-methoxy-

MOL FOR: C7 H16 O1

MOL WT : 116.21

------------------------------ 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) = 2.52

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

Boiling Pt (deg C): 120.78 (Adapted Stein & Brown method)

Melting Pt (deg C): -62.71 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 14.5 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 1.93E+003 (Mean VP of Antoine & Grain methods)

BP (exp database): 126.1 deg C

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

Water Solubility at 25 deg C (mg/L): 726.2

log Kow used: 2.52 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1825.6 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 3.55E-003 atm-m3/mole (3.60E+002 Pa-m3/mole)

Group Method: 2.68E-003 atm-m3/mole (2.72E+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: 3.053E-003 atm-m3/mole (3.094E+002 Pa-m3/mole)

VP: 14.5 mm Hg (source: MPBPVP)

WS: 726 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.52 (KowWin est)

Log Kaw used: -0.838 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 3.358

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.4533

Biowin2 (Non-Linear Model) : 0.4435

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.2320 (weeks )

Biowin4 (Primary Survey Model) : 3.9394 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6158

Biowin6 (MITI Non-Linear Model): 0.7773

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.2319

Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

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

Vapor pressure (liquid/subcooled): 1.8E+003 Pa (13.5 mm Hg)

Log Koa (Koawin est ): 3.358

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

Mackay model : 1.67E-009

Octanol/air (Koa) model: 5.6E-010

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 6.02E-008

Mackay model : 1.33E-007

Octanol/air (Koa) model: 4.48E-008

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 16.0005 E-12 cm3/molecule-sec

Half-Life = 0.668 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 8.022 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

9.68E-008 (Junge-Pankow, Mackay avg)

4.48E-008 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 58.71 L/kg (MCI method)

Log Koc: 1.769 (MCI method)

Koc : 169.2 L/kg (Kow method)

Log Koc: 2.228 (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 = 1.331 (BCF = 21.45 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.4378 days (HL = 0.365 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.452 (BCF = 28.34)

Log BAF Arnot-Gobas method (upper trophic) = 1.452 (BAF = 28.34)

log Kow used: 2.52 (estimated)

Volatilization from Water:

Henry LC: 0.00268 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 1.336 hours

Half-Life from Model Lake : 105 hours (4.373 days)

Removal In Wastewater Treatment:

Total removal: 52.77 percent

Total biodegradation: 0.06 percent

Total sludge adsorption: 2.00 percent

Total to Air: 50.70 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 11.5 16 1000

Water 52.3 360 1000

Soil 35.9 720 1000

Sediment 0.222 3.24e+003 0

Persistence Time: 125 hr

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