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CAS Number: 78617-58-0
SMILES : CCC=CC#CCCCCCCCCCCOC(=O)C
CHEM :
MOL FOR: C18 H30 O2
MOL WT : 278.44
------------------------------ 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) = 6.81
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 349.36 (Adapted Stein & Brown method)
Melting Pt (deg C): 114.49 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.79E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00238 (Modified Grain method)
Subcooled liquid VP: 0.000137 mm Hg (25 deg C, Mod-Grain method)
: 0.0182 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.02504
log Kow used: 6.81 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0266 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.20E-004 atm-m3/mole (8.31E+001 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: 2.619E-004 atm-m3/mole (2.654E+001 Pa-m3/mole)
VP: 1.79E-005 mm Hg (source: MPBPVP)
WS: 0.025 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.81 (KowWin est)
Log Kaw used: -1.475 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.285
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8976
Biowin2 (Non-Linear Model) : 0.9932
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0224 (weeks )
Biowin4 (Primary Survey Model) : 3.9440 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7843
Biowin6 (MITI Non-Linear Model): 0.8525
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6699
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): 0.0183 Pa (0.000137 mm Hg)
Log Koa (Koawin est ): 8.285
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000164
Octanol/air (Koa) model: 4.73E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0059
Mackay model : 0.013
Octanol/air (Koa) model: 0.00377
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 111.7048 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 121.5848 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.149 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 = 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):
0.00943 (Junge-Pankow, Mackay avg)
0.00377 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.489E+004 L/kg (MCI method)
Log Koc: 4.396 (MCI method)
Koc : 4.23E+004 L/kg (Kow method)
Log Koc: 4.626 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 4.568E-002 L/mol-sec
Kb Half-Life at pH 8: 175.623 days
Kb Half-Life at pH 7: 4.808 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.785 (BCF = 610.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0692 days (HL = 1.173 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.319 (BCF = 208.3)
Log BAF Arnot-Gobas method (upper trophic) = 2.466 (BAF = 292.6)
log Kow used: 6.81 (estimated)
Volatilization from Water:
Henry LC: 0.00082 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.894 hours
Half-Life from Model Lake : 171.5 hours (7.145 days)
Removal In Wastewater Treatment:
Total removal: 93.76 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 92.87 percent
Total to Air: 0.11 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.293 2.19 1000
Water 16.2 360 1000
Soil 74.7 720 1000
Sediment 8.84 3.24e+003 0
Persistence Time: 461 hr