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CAS Number: 17609-95-9
SMILES : CCCC(=O)OCC(CC=C(C)C)C(=C)C
CHEM :
MOL FOR: C14 H24 O2
MOL WT : 224.35
------------------------------ 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) = 5.46
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 266.30 (Adapted Stein & Brown method)
Melting Pt (deg C): 4.39 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0113 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.51 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.7056
log Kow used: 5.46 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.3804 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.61E-003 atm-m3/mole (3.66E+002 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 4.728E-003 atm-m3/mole (4.790E+002 Pa-m3/mole)
VP: 0.0113 mm Hg (source: MPBPVP)
WS: 0.706 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.46 (KowWin est)
Log Kaw used: -0.831 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.291
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8149
Biowin2 (Non-Linear Model) : 0.9802
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8436 (weeks )
Biowin4 (Primary Survey Model) : 3.7530 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5556
Biowin6 (MITI Non-Linear Model): 0.5687
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4072
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): 1.53 Pa (0.0115 mm Hg)
Log Koa (Koawin est ): 6.291
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.96E-006
Octanol/air (Koa) model: 4.8E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.07E-005
Mackay model : 0.000156
Octanol/air (Koa) model: 3.84E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 146.3022 E-12 cm3/molecule-sec
Half-Life = 0.073 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.877 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 44.200001 E-17 cm3/molecule-sec
Half-Life = 0.026 Days (at 7E11 mol/cm3)
Half-Life = 37.336 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000114 (Junge-Pankow, Mackay avg)
3.84E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1571 L/kg (MCI method)
Log Koc: 3.196 (MCI method)
Koc : 7579 L/kg (Kow method)
Log Koc: 3.880 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.416E-002 L/mol-sec
Kb Half-Life at pH 8: 234.845 days
Kb Half-Life at pH 7: 6.430 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 3.271 (BCF = 1868 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0115 days (HL = 0.9739 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.583 (BCF = 383.1)
Log BAF Arnot-Gobas method (upper trophic) = 2.590 (BAF = 388.7)
log Kow used: 5.46 (estimated)
Volatilization from Water:
Henry LC: 0.00361 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.771 hours
Half-Life from Model Lake : 144.9 hours (6.038 days)
Removal In Wastewater Treatment:
Total removal: 89.83 percent
Total biodegradation: 0.64 percent
Total sludge adsorption: 81.56 percent
Total to Air: 7.63 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.121 0.459 1000
Water 20.4 360 1000
Soil 78.4 720 1000
Sediment 1.06 3.24e+003 0
Persistence Time: 313 hr