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CAS Number: 135459-81-3
SMILES : CCC=CCC=CCC=CCCCCC=CCCCCCCOC(=O)C(C)C
CHEM :
MOL FOR: C26 H44 O2
MOL WT : 388.64
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 10.73
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 437.52 (Adapted Stein & Brown method)
Melting Pt (deg C): 129.22 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.08E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 1.21E-005 (Modified Grain method)
Subcooled liquid VP: 1E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000134 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.447e-006
log Kow used: 10.73 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.0571e-005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.10E-002 atm-m3/mole (7.19E+003 Pa-m3/mole)
Group Method: 2.34E-003 atm-m3/mole (2.37E+002 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: 1.898E-002 atm-m3/mole (1.923E+003 Pa-m3/mole)
VP: 9.08E-008 mm Hg (source: MPBPVP)
WS: 2.45E-006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 10.73 (KowWin est)
Log Kaw used: 0.463 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.267
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8451
Biowin2 (Non-Linear Model) : 0.9681
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7789 (weeks )
Biowin4 (Primary Survey Model) : 3.7851 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5422
Biowin6 (MITI Non-Linear Model): 0.3828
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0353
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): 0.000133 Pa (1E-006 mm Hg)
Log Koa (Koawin est ): 10.267
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0225
Octanol/air (Koa) model: 0.00454
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.448
Mackay model : 0.643
Octanol/air (Koa) model: 0.266
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 243.2681 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 273.6681 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.528 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 28.140 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 52.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 80.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 0.529 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 0.344 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.546 (Junge-Pankow, Mackay avg)
0.266 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.72E+006 L/kg (MCI method)
Log Koc: 6.435 (MCI method)
Koc : 6.231E+006 L/kg (Kow method)
Log Koc: 6.795 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.652E-002 L/mol-sec
Kb Half-Life at pH 8: 1.329 years
Kb Half-Life at pH 7: 13.292 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.697 (BCF = 49.82 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.6885 days (HL = 48.81 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.398 (BCF = 2.498)
Log BAF Arnot-Gobas method (upper trophic) = 3.320 (BAF = 2088)
log Kow used: 10.73 (estimated)
Volatilization from Water:
Henry LC: 0.00234 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.505 hours
Half-Life from Model Lake : 192.6 hours (8.026 days)
Removal In Wastewater Treatment:
Total removal: 94.04 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.26 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 0.036 0.352 1000
Water 24.4 360 1000
Soil 74.8 720 1000
Sediment 0.729 3.24e+003 0
Persistence Time: 466 hr