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CAS Num: 000123-54-6
SMILES : O=C(CC(=O)C)C
CHEM : 2,4-Pentanedione
MOL FOR: C5 H8 O2
MOL WT : 100.12
------------------------------ 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) = 0.05
Log Kow (Exper. database match) = 0.40
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 140.60 (Adapted Stein & Brown method)
Melting Pt (deg C): -29.38 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.69 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.16E+003 (Mean VP of Antoine & Grain methods)
MP (exp database): -23 deg C
BP (exp database): 138 deg C
VP (exp database): 2.96E+00 mm Hg (3.95E+002 Pa) at 20 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 5.322e+004
log Kow used: 0.40 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1.66e+005 mg/L (20 deg C)
Exper. Ref: RIDDICK,JA ET AL. (1986)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Diketones
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.33E-008 atm-m3/mole (3.38E-003 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 2.35E-06 atm-m3/mole (2.38E-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: 2.151E-005 atm-m3/mole (2.180E+000 Pa-m3/mole)
VP: 8.69 mm Hg (source: MPBPVP)
WS: 5.32E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.40 (exp database)
Log Kaw used: -4.017 (exp database)
Log Koa (KOAWIN v1.10 estimate): 4.417
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7135
Biowin2 (Non-Linear Model) : 0.6640
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9330 (weeks )
Biowin4 (Primary Survey Model) : 3.6589 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7000
Biowin6 (MITI Non-Linear Model): 0.8545
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0809
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): 395 Pa (2.96 mm Hg)
Log Koa (Koawin est ): 4.417
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.6E-009
Octanol/air (Koa) model: 6.41E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.75E-007
Mackay model : 6.08E-007
Octanol/air (Koa) model: 5.13E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 0.7294 E-12 cm3/molecule-sec
Half-Life = 14.665 Days (12-hr day; 1.5E6 OH/cm3)
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
4.41E-007 (Junge-Pankow, Mackay avg)
5.13E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1 L/kg (MCI method)
Log Koc: 0.000 (MCI method)
Koc : 34.48 L/kg (Kow method)
Log Koc: 1.538 (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) = -1.5166 days (HL = 0.03044 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.017 (BCF = 1.039)
Log BAF Arnot-Gobas method (upper trophic) = 0.017 (BAF = 1.039)
log Kow used: 0.40 (expkow database)
Volatilization from Water:
Henry LC: 2.35E-006 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 250.3 hours (10.43 days)
Half-Life from Model Lake : 2815 hours (117.3 days)
Removal In Wastewater Treatment:
Total removal: 1.99 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 percent
Total to Air: 0.13 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 6.61 223 1000
Water 43.9 360 1000
Soil 49.4 720 1000
Sediment 0.0822 3.24e+003 0
Persistence Time: 381 hr