This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 14090-87-0
SMILES : O=C(C)CC(=O)CCCC
CHEM : 2,4-OCTANEDIONE
MOL FOR: C8 H14 O2
MOL WT : 142.20
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 1.53
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP 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): 0.43 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 57.4 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 4082
log Kow used: 1.53 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 53068 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Diketones
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.80E-008 atm-m3/mole (7.90E-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: 1.971E-005 atm-m3/mole (1.997E+000 Pa-m3/mole)
VP: 0.43 mm Hg (source: MPBPVP)
WS: 4.08E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.53 (KowWin est)
Log Kaw used: -5.496 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.026
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8019
Biowin2 (Non-Linear Model) : 0.8729
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1383 (weeks )
Biowin4 (Primary Survey Model) : 3.8672 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7231
Biowin6 (MITI Non-Linear Model): 0.8634
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3206
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): 52.8 Pa (0.396 mm Hg)
Log Koa (Koawin est ): 7.026
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.68E-008
Octanol/air (Koa) model: 2.61E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.05E-006
Mackay model : 4.55E-006
Octanol/air (Koa) model: 0.000208
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 7.2855 E-12 cm3/molecule-sec
Half-Life = 1.468 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 17.617 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
3.3E-006 (Junge-Pankow, Mackay avg)
0.000208 (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 : 145.4 L/kg (Kow method)
Log Koc: 2.163 (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 = 0.674 (BCF = 4.716 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1719 days (HL = 0.06732 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.517 (BCF = 3.292)
Log BAF Arnot-Gobas method (upper trophic) = 0.517 (BAF = 3.292)
log Kow used: 1.53 (estimated)
Volatilization from Water:
Henry LC: 7.8E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8952 hours (373 days)
Half-Life from Model Lake : 9.776E+004 hours (4073 days)
Removal In Wastewater Treatment:
Total removal: 1.99 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.89 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 1.08 35.2 1000
Water 33.7 360 1000
Soil 65.2 720 1000
Sediment 0.0758 3.24e+003 0
Persistence Time: 518 hr