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CAS Num: 000110-13-4


CHEM : 2,5-Hexanedione

MOL FOR: C6 H10 O2

MOL WT : 114.15

------------------------------ 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) = -0.81

Log Kow (Exper. database match) = -0.27

Exper. Ref: HANSCH,C ET AL. (1995)

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

Boiling Pt (deg C): 162.59 (Adapted Stein & Brown method)

Melting Pt (deg C): -17.32 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.688 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 91.7 (Mean VP of Antoine & Grain methods)

MP (exp database): -5.5 deg C

BP (exp database): 194 deg C

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

Water Solubility at 25 deg C (mg/L): 1.791e+005

log Kow used: -0.27 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 5.0516e+005 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 4.43E-008 atm-m3/mole (4.48E-003 Pa-m3/mole)

Group Method: 7.39E-009 atm-m3/mole (7.48E-004 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: 5.770E-007 atm-m3/mole (5.846E-002 Pa-m3/mole)

VP: 0.688 mm Hg (source: MPBPVP)

WS: 1.79E+005 mg/L (source: WSKOWWIN)

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

Log Kow used: -0.27 (exp database)

Log Kaw used: -5.742 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.472

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7069

Biowin2 (Non-Linear Model) : 0.6182

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9020 (weeks )

Biowin4 (Primary Survey Model) : 3.6386 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7077

Biowin6 (MITI Non-Linear Model): 0.8576

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.0549

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): 84 Pa (0.63 mm Hg)

Log Koa (Koawin est ): 5.472

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

Mackay model : 3.57E-008

Octanol/air (Koa) model: 7.28E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.29E-006

Mackay model : 2.86E-006

Octanol/air (Koa) model: 5.82E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 5.6679 E-12 cm3/molecule-sec

Half-Life = 1.887 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 22.645 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

2.07E-006 (Junge-Pankow, Mackay avg)

5.82E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.706 L/kg (MCI method)

Log Koc: 0.232 (MCI method)

Koc : 14.69 L/kg (Kow method)

Log Koc: 1.167 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.7343 days (HL = 0.01844 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.037 (BCF = 0.9173)

Log BAF Arnot-Gobas method (upper trophic) = -0.037 (BAF = 0.9173)

log Kow used: -0.27 (expkow database)

Volatilization from Water:

Henry LC: 7.39E-009 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 8.465E+004 hours (3527 days)

Half-Life from Model Lake : 9.235E+005 hours (3.848E+004 days)

Removal In Wastewater Treatment:

Total removal: 1.85 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.76 percent

Total to Air: 0.00 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.163 36 1000

Water 37.3 360 1000

Soil 62.4 720 1000

Sediment 0.071 3.24e+003 0

Persistence Time: 574 hr

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