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CAS Number: 79-78-7
SMILES : O=C(C=CC(C(=CCC1)C)C1(C)C)CCC=C
CHEM : 1,6-Heptadien-3-one, 1-(2,6,6-trimethyl-2-cyclohexen-1-yl)-
MOL FOR: C16 H24 O1
MOL WT : 232.37
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 5.63
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 305.33 (Adapted Stein & Brown method)
Melting Pt (deg C): 72.48 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00273 (Modified Grain method)
VP (Pa, 25 deg C) : 0.364 (Modified Grain method)
MP (exp database): <25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.4591
log Kow used: 5.63 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.41539 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 : 3.15E-004 atm-m3/mole (3.19E+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: 1.818E-003 atm-m3/mole (1.842E+002 Pa-m3/mole)
VP: 0.00273 mm Hg (source: MPBPVP)
WS: 0.459 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.63 (KowWin est)
Log Kaw used: -1.890 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.520
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4598
Biowin2 (Non-Linear Model) : 0.0782
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4511 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3368 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3953
Biowin6 (MITI Non-Linear Model): 0.1797
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.7185
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): 0.364 Pa (0.00273 mm Hg)
Log Koa (Koawin est ): 7.520
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.24E-006
Octanol/air (Koa) model: 8.13E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000298
Mackay model : 0.000659
Octanol/air (Koa) model: 0.00065
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 173.8829 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 180.7229 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.738 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.710 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 44.768749 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 45.337502 E-17 cm3/molecule-sec [Trans-]
Half-Life = 0.614 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 0.607 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000478 (Junge-Pankow, Mackay avg)
0.00065 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4224 L/kg (MCI method)
Log Koc: 3.626 (MCI method)
Koc : 1.717E+004 L/kg (Kow method)
Log Koc: 4.235 (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 = 3.382 (BCF = 2411 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.7010 days (HL = 5.023 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.248 (BCF = 1770)
Log BAF Arnot-Gobas method (upper trophic) = 3.421 (BAF = 2634)
log Kow used: 5.63 (estimated)
Volatilization from Water:
Henry LC: 0.000315 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.389 hours
Half-Life from Model Lake : 175.7 hours (7.321 days)
Removal In Wastewater Treatment:
Total removal: 89.87 percent
Total biodegradation: 0.75 percent
Total sludge adsorption: 88.46 percent
Total to Air: 0.66 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0316 0.434 1000
Water 11 900 1000
Soil 86.3 1.8e+003 1000
Sediment 2.62 8.1e+003 0
Persistence Time: 964 hr