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CAS Number: 1118-71-4
SMILES : O=C(C(C)(C)C)CC(=O)C(C)(C)C
CHEM : 3,5-Heptanedione, 2,2,6,6-tetramethyl-
MOL FOR: C11 H20 O2
MOL WT : 184.28
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 2.78
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 223.18 (Adapted Stein & Brown method)
Melting Pt (deg C): 30.96 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.14 (Modified Grain method)
VP (Pa, 25 deg C) : 18.7 (Modified Grain method)
Subcooled liquid VP: 0.158 mm Hg (25 deg C, Mod-Grain method)
: 21.1 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 223.2
log Kow used: 2.78 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 10202 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Diketones
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.83E-007 atm-m3/mole (1.85E-002 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: 1.521E-004 atm-m3/mole (1.541E+001 Pa-m3/mole)
VP: 0.14 mm Hg (source: MPBPVP)
WS: 223 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.78 (KowWin est)
Log Kaw used: -5.126 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.906
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3056
Biowin2 (Non-Linear Model) : 0.0187
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3227 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2305 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5865
Biowin6 (MITI Non-Linear Model): 0.5539
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.0676
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): 21.1 Pa (0.158 mm Hg)
Log Koa (Koawin est ): 7.906
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.42E-007
Octanol/air (Koa) model: 1.98E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.14E-006
Mackay model : 1.14E-005
Octanol/air (Koa) model: 0.00158
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 3.7078 E-12 cm3/molecule-sec
Half-Life = 2.885 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 34.617 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
8.27E-006 (Junge-Pankow, Mackay avg)
0.00158 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 17.15 L/kg (MCI method)
Log Koc: 1.234 (MCI method)
Koc : 714.5 L/kg (Kow method)
Log Koc: 2.854 (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 = 1.499 (BCF = 31.55 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6184 days (HL = 0.2408 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.579 (BCF = 37.94)
Log BAF Arnot-Gobas method (upper trophic) = 1.579 (BAF = 37.94)
log Kow used: 2.78 (estimated)
Volatilization from Water:
Henry LC: 1.83E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4345 hours (181 days)
Half-Life from Model Lake : 4.751E+004 hours (1980 days)
Removal In Wastewater Treatment:
Total removal: 4.21 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 4.09 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.14 69.2 1000
Water 34.4 900 1000
Soil 64.4 1.8e+003 1000
Sediment 0.0936 8.1e+003 0
Persistence Time: 921 hr