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CAS Number: 61788-88-3
SMILES : OCCOCCOC(=O)CCCCCCCC=CCCCCCCCC
CHEM : Fatty acids, tall-oil, sesquiesters with diethylene glycol
MOL FOR: C22 H42 O4
MOL WT : 370.58
------------------------------ 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) = 6.77
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 442.88 (Adapted Stein & Brown method)
Melting Pt (deg C): 164.89 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.61E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 4.81E-008 (Modified Grain method)
Subcooled liquid VP: 9.94E-009 mm Hg (25 deg C, Mod-Grain method)
: 1.33E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.02498
log Kow used: 6.77 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.035716 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.08E-008 atm-m3/mole (1.10E-003 Pa-m3/mole)
Group Method: 2.56E-010 atm-m3/mole (2.60E-005 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: 7.047E-009 atm-m3/mole (7.140E-004 Pa-m3/mole)
VP: 3.61E-010 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: 6.77 (KowWin est)
Log Kaw used: -6.355 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.125
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6651
Biowin2 (Non-Linear Model) : 0.7955
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9701 (weeks )
Biowin4 (Primary Survey Model) : 3.9308 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.0183
Biowin6 (MITI Non-Linear Model): 0.9516
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8069
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): 1.33E-006 Pa (9.94E-009 mm Hg)
Log Koa (Koawin est ): 13.125
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.26
Octanol/air (Koa) model: 3.27
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.988
Mackay model : 0.995
Octanol/air (Koa) model: 0.996
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 94.5149 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 102.1149 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.358 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.257 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):
0.991 (Junge-Pankow, Mackay avg)
0.996 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 6168 L/kg (MCI method)
Log Koc: 3.790 (MCI method)
Koc : 1.265E+004 L/kg (Kow method)
Log Koc: 4.102 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 6.204E-002 L/mol-sec
Kb Half-Life at pH 8: 129.295 days
Kb Half-Life at pH 7: 3.540 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.758 (BCF = 572.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3404 days (HL = 0.4566 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.939 (BCF = 86.92)
Log BAF Arnot-Gobas method (upper trophic) = 1.964 (BAF = 91.95)
log Kow used: 6.77 (estimated)
Volatilization from Water:
Henry LC: 2.56E-010 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 4.403E+006 hours (1.834E+005 days)
Half-Life from Model Lake : 4.803E+007 hours (2.001E+006 days)
Removal In Wastewater Treatment:
Total removal: 93.71 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 92.93 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 0.088 1.19 1000
Water 21.6 360 1000
Soil 75.1 720 1000
Sediment 3.15 3.24e+003 0
Persistence Time: 531 hr