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CAS Number: 18465-99-1
SMILES : OCC(O)COC(=O)CCCCCCCC=CCC=CCC=CCC
CHEM :
MOL FOR: C21 H36 O4
MOL WT : 352.52
------------------------------ 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) = 5.97
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 459.08 (Adapted Stein & Brown method)
Melting Pt (deg C): 170.70 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.64E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 4.86E-009 (Modified Grain method)
Subcooled liquid VP: 1.17E-009 mm Hg (25 deg C, Mod-Grain method)
: 1.56E-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): 0.04758
log Kow used: 5.97 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.2388 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.62E-008 atm-m3/mole (2.65E-003 Pa-m3/mole)
Group Method: 2.23E-013 atm-m3/mole (2.26E-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: 3.549E-010 atm-m3/mole (3.596E-005 Pa-m3/mole)
VP: 3.64E-011 mm Hg (source: MPBPVP)
WS: 0.0476 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.97 (KowWin est)
Log Kaw used: -5.970 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.940
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1798
Biowin2 (Non-Linear Model) : 0.9979
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1786 (weeks )
Biowin4 (Primary Survey Model) : 4.0961 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9093
Biowin6 (MITI Non-Linear Model): 0.8857
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5811
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): 1.56E-007 Pa (1.17E-009 mm Hg)
Log Koa (Koawin est ): 11.940
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 19.2
Octanol/air (Koa) model: 0.214
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.999
Mackay model : 0.999
Octanol/air (Koa) model: 0.945
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 197.1511 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 219.9510 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.651 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.584 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 39.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 60.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 0.705 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 0.458 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)
0.945 (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 : 2182 L/kg (Kow method)
Log Koc: 3.339 (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 = 2.232 (BCF = 170.8 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5182 days (HL = 0.3033 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.035 (BCF = 108.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.037 (BAF = 108.9)
log Kow used: 5.97 (estimated)
Volatilization from Water:
Henry LC: 2.62E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.196E+004 hours (1748 days)
Half-Life from Model Lake : 4.579E+005 hours (1.908E+004 days)
Removal In Wastewater Treatment:
Total removal: 92.02 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 91.25 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 0.0458 0.457 1000
Water 24.6 360 1000
Soil 74.5 720 1000
Sediment 0.878 3.24e+003 0
Persistence Time: 468 hr