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CAS Number: 623-38-1
SMILES : O=C(CC(=O))CC
CHEM : 1,3-PENTANEDIONE
MOL FOR: C5 H8 O2
MOL WT : 100.12
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = -0.74
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 153.50 (Adapted Stein & Brown method)
Melting Pt (deg C): -29.58 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.41 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 454 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 5.03e+005
log Kow used: -0.74 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aldehydes (Mono)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.06E-008 atm-m3/mole (6.14E-003 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: 8.931E-007 atm-m3/mole (9.049E-002 Pa-m3/mole)
VP: 3.41 mm Hg (source: MPBPVP)
WS: 5.03E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.74 (KowWin est)
Log Kaw used: -5.606 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.866
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9913
Biowin2 (Non-Linear Model) : 0.9998
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9778 (weeks )
Biowin4 (Primary Survey Model) : 3.8777 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.0427
Biowin6 (MITI Non-Linear Model): 0.9835
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5392
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): 415 Pa (3.11 mm Hg)
Log Koa (Koawin est ): 4.866
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.23E-009
Octanol/air (Koa) model: 1.8E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.61E-007
Mackay model : 5.79E-007
Octanol/air (Koa) model: 1.44E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 67.5805 E-12 cm3/molecule-sec
Half-Life = 0.158 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.899 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
4.2E-007 (Junge-Pankow, Mackay avg)
1.44E-006 (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 : 3.035 L/kg (Kow method)
Log Koc: 0.482 (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) = -1.6620 days (HL = 0.02178 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.045 (BCF = 0.902)
Log BAF Arnot-Gobas method (upper trophic) = -0.045 (BAF = 0.902)
log Kow used: -0.74 (estimated)
Volatilization from Water:
Henry LC: 6.06E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 9668 hours (402.8 days)
Half-Life from Model Lake : 1.056E+005 hours (4398 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 0.384 3.8 1000
Water 44.4 360 1000
Soil 55.1 720 1000
Sediment 0.0831 3.24e+003 0
Persistence Time: 389 hr