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CAS Number: 1177393-70-2
SMILES : CCCCCC=CCC=CCCCCCCCC(=O)OCCCCCCCCCCC1=C(C(=O)C(=C(C1(=O))OC)OC)C
CHEM :
MOL FOR: C37 H60 O6
MOL WT : 600.89
------------------------------ 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) = 12.31
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 662.17 (Adapted Stein & Brown method)
Melting Pt (deg C): 288.35 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.04E-015 (Modified Grain method)
VP (Pa, 25 deg C) : 2.72E-013 (Modified Grain method)
Subcooled liquid VP: 1.7E-012 mm Hg (25 deg C, Mod-Grain method)
: 2.27E-010 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 4.861e-009
log Kow used: 12.31 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.0089e-007 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Vinyl/Allyl Ethers
Quinones
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.84E-009 atm-m3/mole (2.88E-004 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: 3.318E-007 atm-m3/mole (3.362E-002 Pa-m3/mole)
VP: 2.04E-015 mm Hg (source: MPBPVP)
WS: 4.86E-009 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 12.31 (KowWin est)
Log Kaw used: -6.935 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 19.245
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0630
Biowin2 (Non-Linear Model) : 0.0006
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2475 (months )
Biowin4 (Primary Survey Model) : 3.4149 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6202
Biowin6 (MITI Non-Linear Model): 0.2172
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6487
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 2.27E-010 Pa (1.7E-012 mm Hg)
Log Koa (Koawin est ): 19.245
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.32E+004
Octanol/air (Koa) model: 4.32E+006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 179.9295 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 195.1295 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.713 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.658 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 37.768749 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 51.768749 E-17 cm3/molecule-sec [Trans-]
Half-Life = 0.728 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 0.531 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3.411E+007 L/kg (MCI method)
Log Koc: 7.533 (MCI method)
Koc : 2.439E+008 L/kg (Kow method)
Log Koc: 8.387 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.077E-002 L/mol-sec
Kb Half-Life at pH 8: 2.040 years
Kb Half-Life at pH 7: 20.398 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.522 (BCF = 33.24 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.4807 days (HL = 30.25 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.036 (BCF = 0.9205)
Log BAF Arnot-Gobas method (upper trophic) = 1.342 (BAF = 21.95)
log Kow used: 12.31 (estimated)
Volatilization from Water:
Henry LC: 2.84E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.054E+005 hours (2.106E+004 days)
Half-Life from Model Lake : 5.513E+006 hours (2.297E+005 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 0.0137 0.482 1000
Water 13.7 1.44e+003 1000
Soil 85.9 2.88e+003 1000
Sediment 0.368 1.3e+004 0
Persistence Time: 1.64e+003 hr