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: 815-17-8
SMILES : O=C(O)C(=O)C(C)(C)C
CHEM : Butanoic acid, 3,3-dimethyl-2-oxo-
MOL FOR: C6 H10 O3
MOL WT : 130.14
------------------------------ 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) = 0.12
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 226.00 (Adapted Stein & Brown method)
Melting Pt (deg C): 44.59 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.132 (Modified Grain method)
VP (Pa, 25 deg C) : 17.6 (Modified Grain method)
MP (exp database): 90.5 deg C
BP (exp database): 189 deg C
Subcooled liquid VP: 0.566 mm Hg (25 deg C, Mod-Grain method)
: 75.5 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.804e+005
log Kow used: 0.12 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.6703e+005 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.10E-009 atm-m3/mole (5.17E-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: 1.253E-007 atm-m3/mole (1.270E-002 Pa-m3/mole)
VP: 0.132 mm Hg (source: MPBPVP)
WS: 1.8E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.12 (KowWin est)
Log Kaw used: -6.681 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.801
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5743
Biowin2 (Non-Linear Model) : 0.5201
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0641 (weeks )
Biowin4 (Primary Survey Model) : 3.8921 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5750
Biowin6 (MITI Non-Linear Model): 0.5891
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4499
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): 75.5 Pa (0.566 mm Hg)
Log Koa (Koawin est ): 6.801
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.98E-008
Octanol/air (Koa) model: 1.55E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.44E-006
Mackay model : 3.18E-006
Octanol/air (Koa) model: 0.000124
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 2.1112 E-12 cm3/molecule-sec
Half-Life = 5.066 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 60.796 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.31E-006 (Junge-Pankow, Mackay avg)
0.000124 (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 : 0.9836 L/kg (Kow method)
Log Koc: -0.007 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0170 days (HL = 0.09615 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.002 (BCF = 1.004)
Log BAF Arnot-Gobas method (upper trophic) = 0.002 (BAF = 1.004)
log Kow used: 0.12 (estimated)
Volatilization from Water:
Henry LC: 5.1E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.31E+005 hours (5457 days)
Half-Life from Model Lake : 1.429E+006 hours (5.953E+004 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 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 0.117 122 1000
Water 37.9 360 1000
Soil 61.9 720 1000
Sediment 0.0709 3.24e+003 0
Persistence Time: 580 hr