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CAS Num: 001193-11-9



MOL FOR: C6 H12 O2

MOL WT : 116.16

------------------------------ 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) = 1.69

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

Boiling Pt (deg C): 121.64 (Adapted Stein & Brown method)

Melting Pt (deg C): -37.36 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 17.5 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 2.34E+003 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 3763

log Kow used: 1.69 (estimated)

no-melting pt equation used

Water Sol (Exper. database match) = 1.11e+005 mg/L (18 deg C)


Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 17502 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 5.22E-005 atm-m3/mole (5.29E+000 Pa-m3/mole)

Group Method: Incomplete

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 7.108E-004 atm-m3/mole (7.202E+001 Pa-m3/mole)

VP: 17.5 mm Hg (source: MPBPVP)

WS: 3.76E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.69 (KowWin est)

Log Kaw used: -2.671 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.361

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : -0.1864

Biowin2 (Non-Linear Model) : 0.0007

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7130 (weeks-months)

Biowin4 (Primary Survey Model) : 3.5072 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4705

Biowin6 (MITI Non-Linear Model): 0.3828

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.3319

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): 2.19E+003 Pa (16.4 mm Hg)

Log Koa (Koawin est ): 4.361

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

Mackay model : 1.37E-009

Octanol/air (Koa) model: 5.64E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 4.96E-008

Mackay model : 1.1E-007

Octanol/air (Koa) model: 4.51E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 14.9200 E-12 cm3/molecule-sec

Half-Life = 0.717 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 8.603 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

7.97E-008 (Junge-Pankow, Mackay avg)

4.51E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 5.417 L/kg (MCI method)

Log Koc: 0.734 (MCI method)

Koc : 47.72 L/kg (Kow method)

Log Koc: 1.679 (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 = 0.779 (BCF = 6.019 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.8175 days (HL = 0.1522 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.705 (BCF = 5.067)

Log BAF Arnot-Gobas method (upper trophic) = 0.705 (BAF = 5.067)

log Kow used: 1.69 (estimated)

Volatilization from Water:

Henry LC: 5.22E-005 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 13.19 hours

Half-Life from Model Lake : 234.2 hours (9.76 days)

Removal In Wastewater Treatment:

Total removal: 4.71 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.90 percent

Total to Air: 2.71 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 2.53 17.2 1000

Water 48.3 900 1000

Soil 49.1 1.8e+003 1000

Sediment 0.105 8.1e+003 0

Persistence Time: 432 hr

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