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CAS Number: 94109-95-2
SMILES : CCCCCC=CC=CC(=O)OCC=CCC
CHEM :
MOL FOR: C15 H24 O2
MOL WT : 236.36
------------------------------ 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) = 5.62
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 309.88 (Adapted Stein & Brown method)
Melting Pt (deg C): 21.83 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00115 (Modified Grain method)
VP (Pa, 25 deg C) : 0.154 (Modified Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.4449
log Kow used: 5.62 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.4004 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.55E-003 atm-m3/mole (1.57E+002 Pa-m3/mole)
Group Method: 2.18E-004 atm-m3/mole (2.21E+001 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: 8.039E-004 atm-m3/mole (8.145E+001 Pa-m3/mole)
VP: 0.00115 mm Hg (source: MPBPVP)
WS: 0.445 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.62 (KowWin est)
Log Kaw used: -1.198 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.818
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0261
Biowin2 (Non-Linear Model) : 0.9994
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.4137 (days-weeks )
Biowin4 (Primary Survey Model) : 4.2738 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6872
Biowin6 (MITI Non-Linear Model): 0.7182
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0719
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): 0.153 Pa (0.00115 mm Hg)
Log Koa (Koawin est ): 6.818
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.96E-005
Octanol/air (Koa) model: 1.61E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000706
Mackay model : 0.00156
Octanol/air (Koa) model: 0.000129
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 113.9867 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 121.5867 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.126 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.056 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 18.264999 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 25.264999 E-17 cm3/molecule-sec [Trans-]
Half-Life = 1.506 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.089 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.00113 (Junge-Pankow, Mackay avg)
0.000129 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4304 L/kg (MCI method)
Log Koc: 3.634 (MCI method)
Koc : 9292 L/kg (Kow method)
Log Koc: 3.968 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.535E-002 L/mol-sec
Kb Half-Life at pH 8: 316.506 days
Kb Half-Life at pH 7: 8.665 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 3.376 (BCF = 2376 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1206 days (HL = 1.32 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.703 (BCF = 504.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.719 (BAF = 523.4)
log Kow used: 5.62 (estimated)
Volatilization from Water:
Henry LC: 0.000218 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 5.698 hours
Half-Life from Model Lake : 191.1 hours (7.961 days)
Removal In Wastewater Treatment:
Total removal: 89.73 percent
Total biodegradation: 0.75 percent
Total sludge adsorption: 88.50 percent
Total to Air: 0.49 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.196 0.902 1000
Water 22.9 208 1000
Soil 75 416 1000
Sediment 1.91 1.87e+003 0
Persistence Time: 265 hr