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CAS Num: 097676-19-2
SMILES : CCC=CCC=CCC=CCCCCCCCC(=O)OCC(OC(=O)CCCCCCCC=CCC=CCC=CCC)COC(=O)CCCCCC
CC=CCC=CCC=CCC
CHEM : Oils, currant, Ribes nigrum
MOL FOR: C57 H92 O6
MOL WT : 873.37
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 22.00
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 850.68 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.57E-021 (Modified Grain method)
VP (Pa, 25 deg C) : 3.43E-019 (Modified Grain method)
Subcooled liquid VP: 1.32E-017 mm Hg (25 deg C, Mod-Grain method)
: 1.76E-015 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3.894e-019
log Kow used: 22.00 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 8.7337e-007 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.45E-004 atm-m3/mole (4.51E+001 Pa-m3/mole)
Group Method: 4.88E-009 atm-m3/mole (4.95E-004 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: 2.951E+003 atm-m3/mole (2.990E+008 Pa-m3/mole)
VP: 1E-015 mm Hg (source: MPBPVP)
WS: 3.89E-019 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 22.00 (KowWin est)
Log Kaw used: -1.740 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 23.740
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1796
Biowin2 (Non-Linear Model) : 0.9998
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5848 (weeks-months)
Biowin4 (Primary Survey Model) : 4.0818 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7884
Biowin6 (MITI Non-Linear Model): 0.2436
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4979
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): 1.76E-015 Pa (1.32E-017 mm Hg)
Log Koa (Koawin est ): 23.740
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.7E+009
Octanol/air (Koa) model: 1.35E+011
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 = 550.5906 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 618.9907 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 13.987 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 12.441 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 117.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 180.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 14.105 Min (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 9.168 Min (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 : 1E+010 L/kg (MCI method)
Log Koc: 14.181 (MCI method)
Koc : 9.178E+012 L/kg (Kow method)
Log Koc: 12.963 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.455E-001 L/mol-sec
Kb Half-Life at pH 8: 55.135 days
Kb Half-Life at pH 7: 1.510 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 3.9032 days (HL = 8002 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.893)
log Kow used: 22.00 (estimated)
Volatilization from Water:
Henry LC: 4.88E-009 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 3.546E+005 hours (1.477E+004 days)
Half-Life from Model Lake : 3.868E+006 hours (1.612E+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 0.00703 0.156 1000
Water 17.8 900 1000
Soil 82.2 1.8e+003 1000
Sediment 2.13e-008 8.1e+003 0
Persistence Time: 1.06e+003 hr