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CAS Number: 5401-17-2
SMILES : OC(CCCCCC)CC=CCCCCCCCC(=O)OCCOCCO
CHEM :
MOL FOR: C22 H42 O5
MOL WT : 386.58
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 5.64
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 475.59 (Adapted Stein & Brown method)
Melting Pt (deg C): 186.24 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.32E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 9.76E-010 (Modified Grain method)
Subcooled liquid VP: 3.55E-010 mm Hg (25 deg C, Mod-Grain method)
: 4.73E-008 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.05703
log Kow used: 5.64 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.5169 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.96E-010 atm-m3/mole (4.01E-005 Pa-m3/mole)
Group Method: 4.88E-015 atm-m3/mole (4.95E-010 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: 6.529E-011 atm-m3/mole (6.615E-006 Pa-m3/mole)
VP: 7.32E-012 mm Hg (source: MPBPVP)
WS: 0.057 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.64 (KowWin est)
Log Kaw used: -7.791 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.431
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8162
Biowin2 (Non-Linear Model) : 0.9045
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0947 (weeks )
Biowin4 (Primary Survey Model) : 4.0372 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.0317
Biowin6 (MITI Non-Linear Model): 0.9522
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7478
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): 4.73E-008 Pa (3.55E-010 mm Hg)
Log Koa (Koawin est ): 13.431
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 63.4
Octanol/air (Koa) model: 6.62
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.998
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 103.5145 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 111.1145 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.240 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.155 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)
0.998 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 476 L/kg (MCI method)
Log Koc: 2.678 (MCI method)
Koc : 1163 L/kg (Kow method)
Log Koc: 3.066 (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 = 2.011 (BCF = 102.6 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0063 days (HL = 0.09856 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.595 (BCF = 39.4)
Log BAF Arnot-Gobas method (upper trophic) = 1.596 (BAF = 39.41)
log Kow used: 5.64 (estimated)
Volatilization from Water:
Henry LC: 3.96E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.907E+006 hours (1.211E+005 days)
Half-Life from Model Lake : 3.171E+007 hours (1.321E+006 days)
Removal In Wastewater Treatment:
Total removal: 89.81 percent
Total biodegradation: 0.75 percent
Total sludge adsorption: 89.05 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 0.108 1.14 1000
Water 24.7 360 1000
Soil 74.7 720 1000
Sediment 0.457 3.24e+003 0
Persistence Time: 473 hr