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CAS Number: 8029-44-5
SMILES : OCC(O)COC(=O)(CCCCCCCC=CCC=CCCCCC)
CHEM : Glycerides, cottonseed-oil mono-
MOL FOR: C21 H38 O4
MOL WT : 354.53
------------------------------ 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) = 6.19
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 455.51 (Adapted Stein & Brown method)
Melting Pt (deg C): 172.19 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.53E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 6.04E-009 (Modified Grain method)
Subcooled liquid VP: 1.51E-009 mm Hg (25 deg C, Mod-Grain method)
: 2.01E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.03031
log Kow used: 6.19 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.56317 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.97E-008 atm-m3/mole (3.01E-003 Pa-m3/mole)
Group Method: 8.48E-013 atm-m3/mole (8.59E-008 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: 6.972E-010 atm-m3/mole (7.064E-005 Pa-m3/mole)
VP: 4.53E-011 mm Hg (source: MPBPVP)
WS: 0.0303 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.19 (KowWin est)
Log Kaw used: -5.916 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.106
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1788
Biowin2 (Non-Linear Model) : 0.9978
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1742 (weeks )
Biowin4 (Primary Survey Model) : 4.0932 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9897
Biowin6 (MITI Non-Linear Model): 0.9422
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7801
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): 2.01E-007 Pa (1.51E-009 mm Hg)
Log Koa (Koawin est ): 12.106
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 14.9
Octanol/air (Koa) model: 0.313
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.998
Mackay model : 0.999
Octanol/air (Koa) model: 0.962
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 144.0068 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 159.2068 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.891 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.806 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 26.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 40.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 1.058 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 0.688 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.999 (Junge-Pankow, Mackay avg)
0.962 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1066 L/kg (MCI method)
Log Koc: 3.028 (MCI method)
Koc : 2887 L/kg (Kow method)
Log Koc: 3.460 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.848E-002 L/mol-sec
Kb Half-Life at pH 8: 281.632 days
Kb Half-Life at pH 7: 7.711 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.374 (BCF = 236.8 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6066 days (HL = 0.2474 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.904 (BCF = 80.21)
Log BAF Arnot-Gobas method (upper trophic) = 1.906 (BAF = 80.6)
log Kow used: 6.19 (estimated)
Volatilization from Water:
Henry LC: 2.97E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.712E+004 hours (1547 days)
Half-Life from Model Lake : 4.051E+005 hours (1.688E+004 days)
Removal In Wastewater Treatment:
Total removal: 92.81 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 92.04 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 0.0654 0.664 1000
Water 24.5 360 1000
Soil 74.6 720 1000
Sediment 0.849 3.24e+003 0
Persistence Time: 471 hr