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CAS Num: 026651-96-7
SMILES : O=C(C=CC=C(CCC=C(C)C)C)CC
CHEM : 4,6,10-Dodecatrien-3-one, 7,11-dimethyl-
MOL FOR: C14 H22 O1
MOL WT : 206.33
------------------------------ 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) = 4.92
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 282.35 (Adapted Stein & Brown method)
Melting Pt (deg C): 16.17 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00871 (Modified Grain method)
VP (Pa, 25 deg C) : 1.16 (Modified Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2.536
log Kow used: 4.92 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.8938 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 : 4.61E-004 atm-m3/mole (4.67E+001 Pa-m3/mole)
Group Method: 1.90E-005 atm-m3/mole (1.92E+000 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: 9.324E-004 atm-m3/mole (9.448E+001 Pa-m3/mole)
VP: 0.00871 mm Hg (source: MPBPVP)
WS: 2.54 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.92 (KowWin est)
Log Kaw used: -1.725 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.645
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6561
Biowin2 (Non-Linear Model) : 0.4075
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7207 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5278 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3907
Biowin6 (MITI Non-Linear Model): 0.2465
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0902
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): 1.16 Pa (0.00871 mm Hg)
Log Koa (Koawin est ): 6.645
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.58E-006
Octanol/air (Koa) model: 1.08E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 9.33E-005
Mackay model : 0.000207
Octanol/air (Koa) model: 8.67E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 261.8365 E-12 cm3/molecule-sec
Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 29.412 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 77.222504 E-17 cm3/molecule-sec
Half-Life = 0.015 Days (at 7E11 mol/cm3)
Half-Life = 21.370 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.00015 (Junge-Pankow, Mackay avg)
8.67E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1412 L/kg (MCI method)
Log Koc: 3.150 (MCI method)
Koc : 6952 L/kg (Kow method)
Log Koc: 3.842 (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 = 2.915 (BCF = 822.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.7152 days (HL = 5.191 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.219 (BCF = 1657)
Log BAF Arnot-Gobas method (upper trophic) = 3.262 (BAF = 1827)
log Kow used: 4.92 (estimated)
Volatilization from Water:
Henry LC: 1.9E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 45.73 hours (1.905 days)
Half-Life from Model Lake : 619.3 hours (25.8 days)
Removal In Wastewater Treatment:
Total removal: 75.10 percent
Total biodegradation: 0.66 percent
Total sludge adsorption: 74.23 percent
Total to Air: 0.22 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0134 0.261 1000
Water 16.9 900 1000
Soil 81.8 1.8e+003 1000
Sediment 1.33 8.1e+003 0
Persistence Time: 1.03e+003 hr