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CAS Number: 5312-86-7
SMILES : CC(=O)CCC(=O)CCC=C
CHEM :
MOL FOR: C9 H14 O2
MOL WT : 154.21
------------------------------ EPI SUMMARY (v4.11) --------------------------
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 v1.68 estimate) = 0.53
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 221.74 (Adapted Stein & Brown method)
Melting Pt (deg C): 15.97 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.181 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 24.1 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.586e+004
log Kow used: 0.53 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 17292 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.72E-008 atm-m3/mole (7.82E-003 Pa-m3/mole)
Group Method: 6.58E-009 atm-m3/mole (6.67E-004 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: 1.420E-006 atm-m3/mole (1.439E-001 Pa-m3/mole)
VP: 0.181 mm Hg (source: MPBPVP)
WS: 2.59E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.53 (KowWin est)
Log Kaw used: -5.501 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.031
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6878
Biowin2 (Non-Linear Model) : 0.4782
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8134 (weeks )
Biowin4 (Primary Survey Model) : 3.5808 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7055
Biowin6 (MITI Non-Linear Model): 0.8269
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1439
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): 22.7 Pa (0.17 mm Hg)
Log Koa (Koawin est ): 6.031
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.32E-007
Octanol/air (Koa) model: 2.64E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.78E-006
Mackay model : 1.06E-005
Octanol/air (Koa) model: 2.11E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 36.3701 E-12 cm3/molecule-sec
Half-Life = 0.294 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.529 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
Half-Life = 0.955 Days (at 7E11 mol/cm3)
Half-Life = 22.920 Hrs
Fraction sorbed to airborne particulates (phi):
7.68E-006 (Junge-Pankow, Mackay avg)
2.11E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10.81 L/kg (MCI method)
Log Koc: 1.034 (MCI method)
Koc : 40.69 L/kg (Kow method)
Log Koc: 1.609 (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 v3.01):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.4927 days (HL = 0.03216 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.038 (BCF = 1.092)
Log BAF Arnot-Gobas method (upper trophic) = 0.038 (BAF = 1.092)
log Kow used: 0.53 (estimated)
Volatilization from Water:
Henry LC: 6.58E-009 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.105E+005 hours (4604 days)
Half-Life from Model Lake : 1.206E+006 hours (5.023E+004 days)
Removal In Wastewater Treatment:
Total removal: 1.86 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.77 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.114 5.4 1000
Water 31.7 360 1000
Soil 68.1 720 1000
Sediment 0.0725 3.24e+003 0
Persistence Time: 574 hr