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 Num: 000490-91-5
SMILES : O=C1C=C(C)C(=O)C=C1C(C)C
CHEM : 2,5-Cyclohexadiene-1,4-dione, 2-methyl-5-(1-methylethyl)-
MOL FOR: C10 H12 O2
MOL WT : 164.21
------------------------------ 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) = 2.25
Log Kow (Exper. database match) = 2.20
Exper. Ref: SANGSTER (1993)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 274.90 (Adapted Stein & Brown method)
Melting Pt (deg C): 60.87 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0673 (Modified Grain method)
VP (Pa, 25 deg C) : 8.97 (Modified Grain method)
MP (exp database): 45.5 deg C
BP (exp database): 232 deg C
Subcooled liquid VP: 0.104 mm Hg (25 deg C, Mod-Grain method)
: 13.8 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 865.3
log Kow used: 2.20 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 542.69 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Quinone/Hydroquinone
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.28E-009 atm-m3/mole (5.35E-004 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: 1.680E-005 atm-m3/mole (1.703E+000 Pa-m3/mole)
VP: 0.0673 mm Hg (source: MPBPVP)
WS: 865 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.20 (exp database)
Log Kaw used: -6.666 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.866
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6830
Biowin2 (Non-Linear Model) : 0.4430
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7913 (weeks )
Biowin4 (Primary Survey Model) : 3.5664 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4220
Biowin6 (MITI Non-Linear Model): 0.3700
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4993
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): 13.9 Pa (0.104 mm Hg)
Log Koa (Koawin est ): 8.866
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.16E-007
Octanol/air (Koa) model: 0.00018
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.81E-006
Mackay model : 1.73E-005
Octanol/air (Koa) model: 0.0142
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 23.7011 E-12 cm3/molecule-sec
Half-Life = 0.451 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.415 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 2.275000 E-17 cm3/molecule-sec
Half-Life = 0.504 Days (at 7E11 mol/cm3)
Half-Life = 12.090 Hrs
Fraction sorbed to airborne particulates (phi):
1.26E-005 (Junge-Pankow, Mackay avg)
0.0142 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 329.4 L/kg (MCI method)
Log Koc: 2.518 (MCI method)
Koc : 1101 L/kg (Kow method)
Log Koc: 3.042 (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 = 1.119 (BCF = 13.14 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9003 days (HL = 0.1258 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.082 (BCF = 12.09)
Log BAF Arnot-Gobas method (upper trophic) = 1.082 (BAF = 12.09)
log Kow used: 2.20 (expkow database)
Volatilization from Water:
Henry LC: 5.28E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.421E+005 hours (5921 days)
Half-Life from Model Lake : 1.55E+006 hours (6.459E+004 days)
Removal In Wastewater Treatment:
Total removal: 2.48 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.38 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 0.0794 5.71 1000
Water 18.3 360 1000
Soil 81.3 720 1000
Sediment 0.257 3.24e+003 0
Persistence Time: 702 hr