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CAS Number:
SMILES : CC(=O)CCC(=O)CCC=CC=C
CHEM :
MOL FOR: C11 H16 O2
MOL WT : 180.25
------------------------------ 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) = 1.29
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 262.95 (Adapted Stein & Brown method)
Melting Pt (deg C): 36.73 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0179 (Modified Grain method)
VP (Pa, 25 deg C) : 2.39 (Modified Grain method)
Subcooled liquid VP: 0.0228 mm Hg (25 deg C, Mod-Grain method)
: 3.04 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 4322
log Kow used: 1.29 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3770.4 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.74E-008 atm-m3/mole (9.87E-003 Pa-m3/mole)
Group Method: 2.87E-009 atm-m3/mole (2.91E-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: 9.823E-007 atm-m3/mole (9.953E-002 Pa-m3/mole)
VP: 0.0179 mm Hg (source: MPBPVP)
WS: 4.32E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.29 (KowWin est)
Log Kaw used: -5.400 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.690
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6754
Biowin2 (Non-Linear Model) : 0.3877
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7559 (weeks )
Biowin4 (Primary Survey Model) : 3.5432 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6404
Biowin6 (MITI Non-Linear Model): 0.7045
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2909
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): 3.04 Pa (0.0228 mm Hg)
Log Koa (Koawin est ): 6.690
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.87E-007
Octanol/air (Koa) model: 1.2E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.56E-005
Mackay model : 7.89E-005
Octanol/air (Koa) model: 9.62E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 115.0701 E-12 cm3/molecule-sec
Half-Life = 0.093 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.115 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 5.260000 E-17 cm3/molecule-sec
Half-Life = 0.218 Days (at 7E11 mol/cm3)
Half-Life = 5.229 Hrs
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
5.73E-005 (Junge-Pankow, Mackay avg)
9.62E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 35.89 L/kg (MCI method)
Log Koc: 1.555 (MCI method)
Koc : 107.1 L/kg (Kow method)
Log Koc: 2.030 (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 = 0.520 (BCF = 3.311 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1260 days (HL = 0.07481 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.379 (BCF = 2.392)
Log BAF Arnot-Gobas method (upper trophic) = 0.379 (BAF = 2.392)
log Kow used: 1.29 (estimated)
Volatilization from Water:
Henry LC: 2.87E-009 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.739E+005 hours (1.141E+004 days)
Half-Life from Model Lake : 2.988E+006 hours (1.245E+005 days)
Removal In Wastewater Treatment:
Total removal: 1.92 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.83 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 0.0423 1.56 1000
Water 25.6 360 1000
Soil 74.3 720 1000
Sediment 0.0849 3.24e+003 0
Persistence Time: 604 hr