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: 468-62-2
SMILES : CC(C)CC(=O)C1C(=O)C(=O)C(C1(=O))(CC=C(C)C)CC=C(C)C
CHEM :
MOL FOR: C20 H28 O4
MOL WT : 332.44
------------------------------ 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) = 3.09
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 443.71 (Adapted Stein & Brown method)
Melting Pt (deg C): 171.15 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.78E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 7.71E-006 (Modified Grain method)
Subcooled liquid VP: 1.88E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.00025 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 18.19
log Kow used: 3.09 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 49.187 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.27E-012 atm-m3/mole (1.29E-007 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: 1.390E-009 atm-m3/mole (1.408E-004 Pa-m3/mole)
VP: 5.78E-008 mm Hg (source: MPBPVP)
WS: 18.2 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.09 (KowWin est)
Log Kaw used: -10.285 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.375
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4190
Biowin2 (Non-Linear Model) : 0.0129
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2074 (months )
Biowin4 (Primary Survey Model) : 3.1702 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1511
Biowin6 (MITI Non-Linear Model): 0.0225
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.9548
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): 0.000251 Pa (1.88E-006 mm Hg)
Log Koa (Koawin est ): 13.375
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.012
Octanol/air (Koa) model: 5.82
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.302
Mackay model : 0.489
Octanol/air (Koa) model: 0.998
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 190.9152 E-12 cm3/molecule-sec
Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.672 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 86.000000 E-17 cm3/molecule-sec
Half-Life = 0.013 Days (at 7E11 mol/cm3)
Half-Life = 19.189 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.395 (Junge-Pankow, Mackay avg)
0.998 (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 : 368.9 L/kg (Kow method)
Log Koc: 2.567 (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 = 1.705 (BCF = 50.67 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5366 days (HL = 0.2906 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.793 (BCF = 62.04)
Log BAF Arnot-Gobas method (upper trophic) = 1.793 (BAF = 62.04)
log Kow used: 3.09 (estimated)
Volatilization from Water:
Henry LC: 1.27E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.406E+008 hours (3.502E+007 days)
Half-Life from Model Lake : 9.17E+009 hours (3.821E+008 days)
Removal In Wastewater Treatment:
Total removal: 6.53 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 6.40 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 1.89e-005 0.258 1000
Water 37 1.44e+003 1000
Soil 62.9 2.88e+003 1000
Sediment 0.0897 1.3e+004 0
Persistence Time: 1.43e+003 hr