SMILES : O=C(C=CC=C(CCC=C(C)C)C)C
CHEM : 3,5,9-Undecatrien-2-one, 6,10-dimethyl-
CAS NUM: 000141-10-6
MOL FOR: C13 H20 O1
MOL WT : 192.30
------------------------------ 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) = 4.43
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 266.16 (Adapted Stein & Brown method)
Melting Pt (deg C): 5.81 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0192 (Mean VP of Antoine & Grain methods)
MP (exp database): < 25 deg C
BP (exp database): 144 @ 12 mm Hg deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 7.854
log Kow used: 4.43 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 12.497 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Vinyl/Allyl Ketones
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 3.47E-004 atm-m3/mole
Group Method: 1.34E-005 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 6.186E-004 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.43 (KowWin est)
Log Kaw used: -1.848 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.278
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6628
Biowin2 (Non-Linear Model) : 0.4564
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7517 (weeks )
Biowin4 (Primary Survey Model) : 3.5481 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3830
Biowin6 (MITI Non-Linear Model): 0.2420
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1162
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): 2.6 Pa (0.0195 mm Hg)
Log Koa (Koawin est ): 6.278
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.15E-006
Octanol/air (Koa) model: 4.66E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.17E-005
Mackay model : 9.23E-005
Octanol/air (Koa) model: 3.72E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 260.7076 E-12 cm3/molecule-sec
Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 29.539 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 135.400757 E-17 cm3/molecule-sec
Half-Life = 0.008 Days (at 7E11 mol/cm3)
Half-Life = 12.188 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi): 6.7E-005 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 695.7
Log Koc: 2.842
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 = 2.713 (BCF = 516)
log Kow used: 4.43 (estimated)
Volatilization from Water:
Henry LC: 1.34E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 94.94 hours (3.956 days)
Half-Life from Model Lake : 792.7 hours (33.03 days)
Removal In Wastewater Treatment:
Total removal: 52.53 percent
Total biodegradation: 0.49 percent
Total sludge adsorption: 51.70 percent
Total to Air: 0.34 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0173 0.168 1000
Water 21.9 360 1000
Soil 70.9 720 1000
Sediment 7.17 3.24e+003 0
Persistence Time: 487 hr