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CAS Number: 4173-41-5
SMILES : CCC=CC=CC(=O)C
CHEM : (3E,5Z)-octa-3,5-dien-2-one
MOL FOR: C8 H12 O1
MOL WT : 124.18
------------------------------ 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) = 2.08
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 176.67 (Adapted Stein & Brown method)
Melting Pt (deg C): -31.99 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.54 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 205 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1624
log Kow used: 2.08 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 654.12 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 : 6.86E-005 atm-m3/mole (6.96E+000 Pa-m3/mole)
Group Method: 9.96E-006 atm-m3/mole (1.01E+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: 1.549E-004 atm-m3/mole (1.570E+001 Pa-m3/mole)
VP: 1.54 mm Hg (source: MPBPVP)
WS: 1.62E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.08 (KowWin est)
Log Kaw used: -2.552 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.632
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8037
Biowin2 (Non-Linear Model) : 0.9331
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2006 (weeks )
Biowin4 (Primary Survey Model) : 3.9154 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5354
Biowin6 (MITI Non-Linear Model): 0.5882
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3008
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 188 Pa (1.41 mm Hg)
Log Koa (Koawin est ): 4.632
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.6E-008
Octanol/air (Koa) model: 1.05E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.76E-007
Mackay model : 1.28E-006
Octanol/air (Koa) model: 8.42E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 129.0033 E-12 cm3/molecule-sec
Half-Life = 0.083 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.995 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 14.215500 E-17 cm3/molecule-sec
Half-Life = 0.081 Days (at 7E11 mol/cm3)
Half-Life = 1.935 Hrs
Fraction sorbed to airborne particulates (phi):
9.26E-007 (Junge-Pankow, Mackay avg)
8.42E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 49.75 L/kg (MCI method)
Log Koc: 1.697 (MCI method)
Koc : 186.7 L/kg (Kow method)
Log Koc: 2.271 (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 = 1.039 (BCF = 10.93 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4527 days (HL = 0.3526 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.079 (BCF = 11.99)
Log BAF Arnot-Gobas method (upper trophic) = 1.079 (BAF = 11.99)
log Kow used: 2.08 (estimated)
Volatilization from Water:
Henry LC: 9.96E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 66.64 hours (2.777 days)
Half-Life from Model Lake : 820.5 hours (34.19 days)
Removal In Wastewater Treatment:
Total removal: 2.87 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.22 percent
Total to Air: 0.55 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.124 0.981 1000
Water 30.9 360 1000
Soil 68.8 720 1000
Sediment 0.12 3.24e+003 0
Persistence Time: 407 hr