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CAS Number: 159534-89-1
SMILES : CCCCCCC=CC#CCCCCCCCC(=O)OCC
CHEM :
MOL FOR: C20 H34 O2
MOL WT : 306.49
------------------------------ 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) = 7.79
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 372.57 (Adapted Stein & Brown method)
Melting Pt (deg C): 124.25 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.93E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000523 (Modified Grain method)
Subcooled liquid VP: 3.82E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00509 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.002496
log Kow used: 7.79 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0024691 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.44E-003 atm-m3/mole (1.46E+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: 6.350E-004 atm-m3/mole (6.434E+001 Pa-m3/mole)
VP: 3.93E-006 mm Hg (source: MPBPVP)
WS: 0.0025 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.79 (KowWin est)
Log Kaw used: -1.230 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.020
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8842
Biowin2 (Non-Linear Model) : 0.9898
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9604 (weeks )
Biowin4 (Primary Survey Model) : 3.9036 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7997
Biowin6 (MITI Non-Linear Model): 0.8585
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7219
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): 0.00509 Pa (3.82E-005 mm Hg)
Log Koa (Koawin est ): 9.020
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000589
Octanol/air (Koa) model: 0.000257
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0208
Mackay model : 0.045
Octanol/air (Koa) model: 0.0201
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 113.2059 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 123.0859 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.134 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.043 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.571750 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 1.140500 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.004 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.005 Days (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
0.0329 (Junge-Pankow, Mackay avg)
0.0201 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 8.651E+004 L/kg (MCI method)
Log Koc: 4.937 (MCI method)
Koc : 1.474E+005 L/kg (Kow method)
Log Koc: 5.168 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.848E-002 L/mol-sec
Kb Half-Life at pH 8: 281.632 days
Kb Half-Life at pH 7: 7.711 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 3.140 (BCF = 1379 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.3475 days (HL = 2.226 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.823 (BCF = 66.55)
Log BAF Arnot-Gobas method (upper trophic) = 2.672 (BAF = 469.6)
log Kow used: 7.79 (estimated)
Volatilization from Water:
Henry LC: 0.00144 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.498 hours
Half-Life from Model Lake : 174 hours (7.252 days)
Removal In Wastewater Treatment:
Total removal: 94.01 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.21 percent
Total to Air: 0.02 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.232 2.17 1000
Water 18.8 360 1000
Soil 69.6 720 1000
Sediment 11.4 3.24e+003 0
Persistence Time: 497 hr