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: 005436-21-5
SMILES : O=C(CC(OC)OC)C
CHEM : 2-Butanone, 4,4-dimethoxy-
MOL FOR: C6 H12 O3
MOL WT : 132.16
------------------------------ 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) = -0.84
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 152.18 (Adapted Stein & Brown method)
Melting Pt (deg C): -30.60 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.66 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 621 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 4.747e+005
log Kow used: -0.84 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.52E-008 atm-m3/mole (4.58E-003 Pa-m3/mole)
Group Method: 7.22E-009 atm-m3/mole (7.31E-004 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.707E-006 atm-m3/mole (1.730E-001 Pa-m3/mole)
VP: 4.66 mm Hg (source: MPBPVP)
WS: 4.75E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.84 (KowWin est)
Log Kaw used: -5.733 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.893
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0033
Biowin2 (Non-Linear Model) : 0.0021
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8673 (weeks )
Biowin4 (Primary Survey Model) : 3.6154 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4396
Biowin6 (MITI Non-Linear Model): 0.4298
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4489
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): 571 Pa (4.28 mm Hg)
Log Koa (Koawin est ): 4.893
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.26E-009
Octanol/air (Koa) model: 1.92E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.9E-007
Mackay model : 4.21E-007
Octanol/air (Koa) model: 1.53E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 30.3144 E-12 cm3/molecule-sec
Half-Life = 0.353 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.234 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
3.05E-007 (Junge-Pankow, Mackay avg)
1.53E-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 : 2.984 L/kg (Kow method)
Log Koc: 0.475 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.7939 days (HL = 0.01607 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.046 (BCF = 0.899)
Log BAF Arnot-Gobas method (upper trophic) = -0.046 (BAF = 0.899)
log Kow used: -0.84 (estimated)
Volatilization from Water:
Henry LC: 4.52E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.489E+004 hours (620.5 days)
Half-Life from Model Lake : 1.626E+005 hours (6773 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 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 0.54 8.47 1000
Water 42.2 360 1000
Soil 57.2 720 1000
Sediment 0.0789 3.24e+003 0
Persistence Time: 439 hr