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CAS Num: 000108-83-8
SMILES : O=C(CC(C)C)CC(C)C
CHEM : 4-Heptanone, 2,6-dimethyl-
MOL FOR: C9 H18 O1
MOL WT : 142.24
------------------------------ 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) = 2.56
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 159.16 (Adapted Stein & Brown method)
Melting Pt (deg C): -41.38 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.15 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 287 (Mean VP of Antoine & Grain methods)
MP (exp database): -41.5 deg C
BP (exp database): 169.4 deg C
VP (exp database): 1.65E+00 mm Hg (2.20E+002 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 528.8
log Kow used: 2.56 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 2640 mg/L (24 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1103.4 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.71E-004 atm-m3/mole (2.75E+001 Pa-m3/mole)
Group Method: 4.55E-004 atm-m3/mole (4.62E+001 Pa-m3/mole)
Exper Database: 1.17E-04 atm-m3/mole (1.19E+001 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: 7.609E-004 atm-m3/mole (7.710E+001 Pa-m3/mole)
VP: 2.15 mm Hg (source: MPBPVP)
WS: 529 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.56 (KowWin est)
Log Kaw used: -2.320 (exp database)
Log Koa (KOAWIN v1.10 estimate): 4.880
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6867
Biowin2 (Non-Linear Model) : 0.6308
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8624 (weeks )
Biowin4 (Primary Survey Model) : 3.6203 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4058
Biowin6 (MITI Non-Linear Model): 0.4975
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1538
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): 220 Pa (1.65 mm Hg)
Log Koa (Koawin est ): 4.880
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.36E-008
Octanol/air (Koa) model: 1.86E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.93E-007
Mackay model : 1.09E-006
Octanol/air (Koa) model: 1.49E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 17.5244 E-12 cm3/molecule-sec
Half-Life = 0.610 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.324 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
7.92E-007 (Junge-Pankow, Mackay avg)
1.49E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 67.13 L/kg (MCI method)
Log Koc: 1.827 (MCI method)
Koc : 344.1 L/kg (Kow method)
Log Koc: 2.537 (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 = 1.359 (BCF = 22.86 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6473 days (HL = 0.2252 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.427 (BCF = 26.73)
Log BAF Arnot-Gobas method (upper trophic) = 1.427 (BAF = 26.73)
log Kow used: 2.56 (estimated)
Volatilization from Water:
Henry LC: 0.000117 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 7.185 hours
Half-Life from Model Lake : 178.4 hours (7.433 days)
Removal In Wastewater Treatment:
Total removal: 8.67 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 3.05 percent
Total to Air: 5.52 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.63 9.33 1000
Water 28.2 360 1000
Soil 70 720 1000
Sediment 0.129 3.24e+003 0
Persistence Time: 348 hr