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CAS Number: 7511-41-3



MOL FOR: C8 H16 O2

MOL WT : 144.22

------------------------------ EPI SUMMARY (v4.10) --------------------------

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) = 2.96

Log Kow (Exper. database match) = 2.64

Exper. Ref: SANGSTER (1993)

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

Boiling Pt (deg C): 234.20 (Adapted Stein & Brown method)

Melting Pt (deg C): 37.72 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0626 (Modified Grain method)

VP (Pa, 25 deg C) : 8.35 (Modified Grain method)

BP (exp database): 228 deg C

VP (exp database): 3.00E-02 mm Hg (4.00E+000 Pa) at 20 deg C

Subcooled liquid VP: 0.0401 mm Hg (20 deg C, exp database VP )

: 5.34 Pa (20 deg C, exp database VP )

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

Water Solubility at 25 deg C (mg/L): 1111

log Kow used: 2.64 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 2000 mg/L (20 deg C)

Exper. Ref: RIEMENSCHNEIDER,W (1986)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1861.5 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics-acid

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

Bond Method : 3.00E-006 atm-m3/mole (3.04E-001 Pa-m3/mole)

Group Method: 3.62E-006 atm-m3/mole (3.67E-001 Pa-m3/mole)

Exper Database: 2.85E-06 atm-m3/mole (2.89E-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: 1.069E-005 atm-m3/mole (1.083E+000 Pa-m3/mole)

VP: 0.0626 mm Hg (source: MPBPVP)

WS: 1.11E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.64 (exp database)

Log Kaw used: -3.934 (exp database)

Log Koa (KOAWIN v1.10 estimate): 6.574

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8600

Biowin2 (Non-Linear Model) : 0.9692

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.5434 (days-weeks )

Biowin4 (Primary Survey Model) : 4.2943 (hours-days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6121

Biowin6 (MITI Non-Linear Model): 0.7602

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4841

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): 5.35 Pa (0.0401 mm Hg)

Log Koa (Koawin est ): 6.574

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

Mackay model : 5.61E-007

Octanol/air (Koa) model: 9.2E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 2.03E-005

Mackay model : 4.49E-005

Octanol/air (Koa) model: 7.36E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 8.1796 E-12 cm3/molecule-sec

Half-Life = 1.308 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 15.692 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

3.26E-005 (Junge-Pankow, Mackay avg)

7.36E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 27.21 L/kg (MCI method)

Log Koc: 1.435 (MCI method)

Koc : 41.3 L/kg (Kow method)

Log Koc: 1.616 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.2853 days (HL = 0.5184 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.579 (BCF = 37.94)

Log BAF Arnot-Gobas method (upper trophic) = 1.579 (BAF = 37.94)

log Kow used: 2.64 (expkow database)

Volatilization from Water:

Henry LC: 2.85E-006 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 247.9 hours (10.33 days)

Half-Life from Model Lake : 2805 hours (116.9 days)

Removal In Wastewater Treatment:

Total removal: 3.72 percent

Total biodegradation: 0.11 percent

Total sludge adsorption: 3.45 percent

Total to Air: 0.16 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 3.82 31.4 1000

Water 32.6 208 1000

Soil 63.5 416 1000

Sediment 0.0887 1.87e+003 0

Persistence Time: 271 hr

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