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CAS Num: 081786-73-4
SMILES : O=C(C(=C(C(C(C)(C)C)C)C)C)C
CHEM : 3-Hepten-2-one, 3,4,5,6,6-pentamethyl-, (Z)-
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) = 4.19
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 207.93 (Adapted Stein & Brown method)
Melting Pt (deg C): -18.03 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.354 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 47.2 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 14.27
log Kow used: 4.19 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 34.387 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 : 4.15E-004 atm-m3/mole (4.20E+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: 5.951E-003 atm-m3/mole (6.030E+002 Pa-m3/mole)
VP: 0.354 mm Hg (source: MPBPVP)
WS: 14.3 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.19 (KowWin est)
Log Kaw used: -1.770 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.960
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) : 0.3073
Biowin6 (MITI Non-Linear Model): 0.1871
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6129
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): 43.6 Pa (0.327 mm Hg)
Log Koa (Koawin est ): 5.960
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.88E-008
Octanol/air (Koa) model: 2.24E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.49E-006
Mackay model : 5.5E-006
Octanol/air (Koa) model: 1.79E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 102.4293 E-12 cm3/molecule-sec
Half-Life = 0.104 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.253 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 129.760315 E-17 cm3/molecule-sec
Half-Life = 0.009 Days (at 7E11 mol/cm3)
Half-Life = 12.718 Min
Fraction sorbed to airborne particulates (phi):
3.99E-006 (Junge-Pankow, Mackay avg)
1.79E-005 (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 : 2744 L/kg (Kow method)
Log Koc: 3.438 (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 = 2.429 (BCF = 268.6 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.3281 days (HL = 2.128 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.758 (BCF = 572.3)
Log BAF Arnot-Gobas method (upper trophic) = 2.759 (BAF = 574.3)
log Kow used: 4.19 (estimated)
Volatilization from Water:
Henry LC: 0.000415 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.283 hours
Half-Life from Model Lake : 149 hours (6.209 days)
Removal In Wastewater Treatment:
Total removal: 46.86 percent
Total biodegradation: 0.36 percent
Total sludge adsorption: 36.94 percent
Total to Air: 9.57 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0294 0.195 1000
Water 17.6 900 1000
Soil 82.1 1.8e+003 1000
Sediment 0.269 8.1e+003 0
Persistence Time: 597 hr