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: 4056-69-3
SMILES : O=C(CC1C)C(C1(=O))C(=O)C
CHEM : 1,3-CYCLOPENTANEDIONE, 2-ACETYL-4-METHYL-
MOL FOR: C8 H10 O3
MOL WT : 154.17
------------------------------ 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) = 1.31
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 271.55 (Adapted Stein & Brown method)
Melting Pt (deg C): 63.19 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00656 (Modified Grain method)
VP (Pa, 25 deg C) : 0.874 (Modified Grain method)
Subcooled liquid VP: 0.0149 mm Hg (25 deg C, Mod-Grain method)
: 1.99 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 5514
log Kow used: 1.31 (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:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.31E-011 atm-m3/mole (1.33E-006 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: 2.413E-007 atm-m3/mole (2.445E-002 Pa-m3/mole)
VP: 0.00656 mm Hg (source: MPBPVP)
WS: 5.51E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.31 (KowWin est)
Log Kaw used: -9.271 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.581
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6946
Biowin2 (Non-Linear Model) : 0.3683
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7910 (weeks )
Biowin4 (Primary Survey Model) : 3.5587 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6521
Biowin6 (MITI Non-Linear Model): 0.6438
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5398
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): 1.99 Pa (0.0149 mm Hg)
Log Koa (Koawin est ): 10.581
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.51E-006
Octanol/air (Koa) model: 0.00935
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.45E-005
Mackay model : 0.000121
Octanol/air (Koa) model: 0.428
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 6.5363 E-12 cm3/molecule-sec
Half-Life = 1.636 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 19.637 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
8.77E-005 (Junge-Pankow, Mackay avg)
0.428 (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 : 109.9 L/kg (Kow method)
Log Koc: 2.041 (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 = 0.532 (BCF = 3.408 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.4578 days (HL = 0.03485 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.316 (BCF = 2.069)
Log BAF Arnot-Gobas method (upper trophic) = 0.316 (BAF = 2.069)
log Kow used: 1.31 (estimated)
Volatilization from Water:
Henry LC: 1.31E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.549E+007 hours (2.312E+006 days)
Half-Life from Model Lake : 6.054E+008 hours (2.522E+007 days)
Removal In Wastewater Treatment:
Total removal: 1.93 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.84 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 0.000279 39.3 1000
Water 30.6 360 1000
Soil 69.4 720 1000
Sediment 0.0688 3.24e+003 0
Persistence Time: 640 hr