SMILES : CCC(=O)CC(C)CC
CHEM : 3-Heptanone, 5-methyl-
CAS NUM: 000541-85-5
MOL FOR: C8 H16 O1
MOL WT : 128.22
------------------------------ EPI SUMMARY (v3.20) --------------------------
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) = 2.15
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 150.47 (Adapted Stein & Brown method)
Melting Pt (deg C): -42.06 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.44 (Mean VP of Antoine & Grain methods)
MP (exp database): < 25 deg C
BP (exp database): 159 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1371
log Kow used: 2.15 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2043.8 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 2.04E-004 atm-m3/mole
Group Method: 2.68E-004 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 4.233E-004 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.15 (KowWin est)
Log Kaw used: -2.079 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.229
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6933
Biowin2 (Non-Linear Model) : 0.6759
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8933 (weeks )
Biowin4 (Primary Survey Model) : 3.6405 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5472
Biowin6 (MITI Non-Linear Model): 0.7119
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1176
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): 420 Pa (3.15 mm Hg)
Log Koa (Koawin est ): 4.229
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.14E-009
Octanol/air (Koa) model: 4.16E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.58E-007
Mackay model : 5.71E-007
Octanol/air (Koa) model: 3.33E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 12.8821 E-12 cm3/molecule-sec
Half-Life = 0.830 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 9.964 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 4.15E-007 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 40.74
Log Koc: 1.610
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 0.953 (BCF = 8.978)
log Kow used: 2.15 (estimated)
Volatilization from Water:
Henry LC: 0.000268 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 7.019 hours
Half-Life from Model Lake : 134.5 hours (5.606 days)
Removal In Wastewater Treatment:
Total removal: 13.31 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.12 percent
Total to Air: 11.11 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 4.44 19.9 1000
Water 30.1 360 1000
Soil 65.4 720 1000
Sediment 0.127 3.24e+003 0
Persistence Time: 286 hr