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CAS Num: 005455-24-3

SMILES : O=C(CCC)C(=O)CCC

CHEM : 4,5-OCTANEDIONE

MOL FOR: C8 H14 O2

MOL WT : 142.20

------------------------------ 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) = 0.63

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

Boiling Pt (deg C): 203.87 (Adapted Stein & Brown method)

Melting Pt (deg C): 6.00 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.29 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 305 (Mean VP of Antoine & Grain methods)

BP (exp database): 168 deg C

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

Water Solubility at 25 deg C (mg/L): 2.384e+004

log Kow used: 0.63 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1123.5 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 6.13E-007 atm-m3/mole (6.21E-002 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: 1.797E-005 atm-m3/mole (1.821E+000 Pa-m3/mole)

VP: 2.29 mm Hg (source: MPBPVP)

WS: 2.38E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: 0.63 (KowWin est)

Log Kaw used: -4.601 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.231

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6798

Biowin2 (Non-Linear Model) : 0.7290

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8849 (weeks )

Biowin4 (Primary Survey Model) : 3.6426 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4876

Biowin6 (MITI Non-Linear Model): 0.5442

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.7809

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): 279 Pa (2.09 mm Hg)

Log Koa (Koawin est ): 5.231

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

Mackay model : 1.08E-008

Octanol/air (Koa) model: 4.18E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 3.89E-007

Mackay model : 8.61E-007

Octanol/air (Koa) model: 3.34E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 9.3430 E-12 cm3/molecule-sec

Half-Life = 1.145 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 13.738 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

6.25E-007 (Junge-Pankow, Mackay avg)

3.34E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 10 L/kg (MCI method)

Log Koc: 1.000 (MCI method)

Koc : 6.531 L/kg (Kow method)

Log Koc: 0.815 (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) = -1.1217 days (HL = 0.07555 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.090 (BCF = 1.231)

Log BAF Arnot-Gobas method (upper trophic) = 0.090 (BAF = 1.231)

log Kow used: 0.63 (estimated)

Volatilization from Water:

Henry LC: 6.13E-007 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1140 hours (47.51 days)

Half-Life from Model Lake : 1.254E+004 hours (522.4 days)

Removal In Wastewater Treatment:

Total removal: 1.90 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.77 percent

Total to Air: 0.03 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 2.18 27.5 1000

Water 38 360 1000

Soil 59.7 720 1000

Sediment 0.0856 3.24e+003 0

Persistence Time: 407 hr

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