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CAS Number: 199277-63-9
SMILES : CCCCCCCCCCCCCCCCOC(=O)CCCCCCCC=CCC(CCCCCC)OC(=O)c1ccccc1
CHEM :
MOL FOR: C41 H70 O4
MOL WT : 627.01
------------------------------ 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) = 16.30
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 624.79 (Adapted Stein & Brown method)
Melting Pt (deg C): 245.41 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.73E-014 (Modified Grain method)
VP (Pa, 25 deg C) : 8.98E-012 (Modified Grain method)
Subcooled liquid VP: 1.65E-011 mm Hg (25 deg C, Mod-Grain method)
: 2.21E-009 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.273e-012
log Kow used: 16.30 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.2701e-007 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.74E-004 atm-m3/mole (4.81E+001 Pa-m3/mole)
Group Method: 1.25E-004 atm-m3/mole (1.27E+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: 4.362E-002 atm-m3/mole (4.419E+003 Pa-m3/mole)
VP: 6.73E-014 mm Hg (source: MPBPVP)
WS: 1.27E-012 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 16.30 (KowWin est)
Log Kaw used: -1.713 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 18.013
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1424
Biowin2 (Non-Linear Model) : 0.9996
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7127 (weeks-months)
Biowin4 (Primary Survey Model) : 3.9441 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9215
Biowin6 (MITI Non-Linear Model): 0.8743
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5410
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): 2.2E-009 Pa (1.65E-011 mm Hg)
Log Koa (Koawin est ): 18.013
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.36E+003
Octanol/air (Koa) model: 2.53E+005
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 = 101.0846 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 108.6846 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.270 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.181 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
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 : 3.649E+009 L/kg (MCI method)
Log Koc: 9.562 (MCI method)
Koc : 6.455E+009 L/kg (Kow method)
Log Koc: 9.810 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.982E-002 L/mol-sec
Kb Half-Life at pH 8: 1.108 years
Kb Half-Life at pH 7: 11.079 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.8882 days (HL = 77.3 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)
Log BAF Arnot-Gobas method (upper trophic) = -0.043 (BAF = 0.9056)
log Kow used: 16.30 (estimated)
Volatilization from Water:
Henry LC: 0.000125 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 14.28 hours
Half-Life from Model Lake : 365.8 hours (15.24 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 0.0477 1.15 1000
Water 17.3 900 1000
Soil 82.6 1.8e+003 1000
Sediment 0.00379 8.1e+003 0
Persistence Time: 1.09e+003 hr