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CAS Number: 5337-72-4



MOL FOR: C8 H16 O1

MOL WT : 128.22

------------------------------ 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) = 2.47

Log Kow (Exper. database match) = 2.10

Exper. Ref: FUNASAKI,N ET AL. (1986)

Log Kow (Exper. database match) = 2.37

Exper. Ref: FUNASAKI,N ET AL. (1986)

Log Kow (Exper. database match) = 2.38

Exper. Ref: FUNASAKI,N ET AL. (1986)

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

Boiling Pt (deg C): 191.47 (Adapted Stein & Brown method)

Melting Pt (deg C): -17.69 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.233 (Modified Grain method)

VP (Pa, 25 deg C) : 31.1 (Modified Grain method)

MP (exp database): 32.5 deg C

BP (exp database): 176 deg C

Subcooled liquid VP: 0.272 mm Hg (25 deg C, Mod-Grain method)

: 36.3 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 2805

log Kow used: 2.38 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 5467.5 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 8.63E-006 atm-m3/mole (8.74E-001 Pa-m3/mole)

Group Method: 1.07E-005 atm-m3/mole (1.08E+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: 1.401E-005 atm-m3/mole (1.420E+000 Pa-m3/mole)

VP: 0.233 mm Hg (source: MPBPVP)

WS: 2.81E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.38 (exp database)

Log Kaw used: -3.452 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.832

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8452

Biowin2 (Non-Linear Model) : 0.9094

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0758 (weeks )

Biowin4 (Primary Survey Model) : 3.7922 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5892

Biowin6 (MITI Non-Linear Model): 0.5470

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5680

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): 36.3 Pa (0.272 mm Hg)

Log Koa (Koawin est ): 5.832

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

Mackay model : 8.27E-008

Octanol/air (Koa) model: 1.67E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 2.99E-006

Mackay model : 6.62E-006

Octanol/air (Koa) model: 1.33E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 20.8563 E-12 cm3/molecule-sec

Half-Life = 0.513 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 6.154 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

4.8E-006 (Junge-Pankow, Mackay avg)

1.33E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 30.15 L/kg (MCI method)

Log Koc: 1.479 (MCI method)

Koc : 67.62 L/kg (Kow method)

Log Koc: 1.830 (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 = 1.237 (BCF = 17.27 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.3792 days (HL = 0.4177 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.346 (BCF = 22.2)

Log BAF Arnot-Gobas method (upper trophic) = 1.346 (BAF = 22.2)

log Kow used: 2.38 (expkow database)

Volatilization from Water:

Henry LC: 1.07E-005 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 63.11 hours (2.63 days)

Half-Life from Model Lake : 783.5 hours (32.64 days)

Removal In Wastewater Treatment:

Total removal: 3.38 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.69 percent

Total to Air: 0.59 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.4 12.3 1000

Water 33.3 360 1000

Soil 65.2 720 1000

Sediment 0.103 3.24e+003 0

Persistence Time: 396 hr

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