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CAS Num: 081786-75-6
SMILES : CC(C)(C)C(C)C(=C)C(C)C(=O)(C)
CHEM : 2-Heptanone, 3,5,6,6-tetramethyl-4-methylene-
MOL FOR: C12 H22 O1
MOL WT : 182.31
------------------------------ 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) = 3.85
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 193.77 (Adapted Stein & Brown method)
Melting Pt (deg C): -21.02 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.695 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 92.7 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 27.84
log Kow used: 3.85 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 144.94 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Ketones
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.58E-004 atm-m3/mole (5.66E+001 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: 5.988E-003 atm-m3/mole (6.068E+002 Pa-m3/mole)
VP: 0.695 mm Hg (source: MPBPVP)
WS: 27.8 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.85 (KowWin est)
Log Kaw used: -1.642 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.492
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4837
Biowin2 (Non-Linear Model) : 0.1473
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5617 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4091 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2686
Biowin6 (MITI Non-Linear Model): 0.1779
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.8462
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): 84.9 Pa (0.637 mm Hg)
Log Koa (Koawin est ): 5.492
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.53E-008
Octanol/air (Koa) model: 7.62E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.28E-006
Mackay model : 2.83E-006
Octanol/air (Koa) model: 6.1E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 56.5427 E-12 cm3/molecule-sec
Half-Life = 0.189 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.270 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
Half-Life = 0.955 Days (at 7E11 mol/cm3)
Half-Life = 22.920 Hrs
Fraction sorbed to airborne particulates (phi):
2.05E-006 (Junge-Pankow, Mackay avg)
6.1E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 268.8 L/kg (MCI method)
Log Koc: 2.429 (MCI method)
Koc : 1779 L/kg (Kow method)
Log Koc: 3.250 (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 = 2.205 (BCF = 160.3 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0150 days (HL = 0.9661 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.419 (BCF = 262.7)
Log BAF Arnot-Gobas method (upper trophic) = 2.420 (BAF = 262.8)
log Kow used: 3.85 (estimated)
Volatilization from Water:
Henry LC: 0.000558 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.795 hours
Half-Life from Model Lake : 143.7 hours (5.988 days)
Removal In Wastewater Treatment:
Total removal: 37.01 percent
Total biodegradation: 0.23 percent
Total sludge adsorption: 21.60 percent
Total to Air: 15.18 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.63 3.79 1000
Water 18.5 900 1000
Soil 80.6 1.8e+003 1000
Sediment 0.283 8.1e+003 0
Persistence Time: 540 hr