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CAS Number: 50343-36-7
SMILES : CCCCCC(=O)OCC(C)OC(=O)CCCCC
CHEM : 1-hexanoyloxypropan-2-yl hexanoate
MOL FOR: C15 H28 O4
MOL WT : 272.39
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 4.75
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 299.57 (Adapted Stein & Brown method)
Melting Pt (deg C): -6.72 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.002 (Modified Grain method)
VP (Pa, 25 deg C) : 0.266 (Modified Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.551
log Kow used: 4.75 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.2389 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.10E-006 atm-m3/mole (7.19E-001 Pa-m3/mole)
Group Method: 2.18E-006 atm-m3/mole (2.21E-001 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: 4.622E-004 atm-m3/mole (4.683E+001 Pa-m3/mole)
VP: 0.002 mm Hg (source: MPBPVP)
WS: 1.55 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.75 (KowWin est)
Log Kaw used: -3.537 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.287
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1831
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.4743 (days-weeks )
Biowin4 (Primary Survey Model) : 4.4508 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9846
Biowin6 (MITI Non-Linear Model): 0.9670
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3737
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): 0.267 Pa (0.002 mm Hg)
Log Koa (Koawin est ): 8.287
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.13E-005
Octanol/air (Koa) model: 4.75E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000406
Mackay model : 0.000899
Octanol/air (Koa) model: 0.00379
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 14.8200 E-12 cm3/molecule-sec
Half-Life = 0.722 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 8.661 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000653 (Junge-Pankow, Mackay avg)
0.00379 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 559.1 L/kg (MCI method)
Log Koc: 2.748 (MCI method)
Koc : 2638 L/kg (Kow method)
Log Koc: 3.421 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 8.126E-002 L/mol-sec
Kb Half-Life at pH 8: 98.725 days
Kb Half-Life at pH 7: 2.703 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.428 (BCF = 26.76 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.4664 days (HL = 0.03417 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.184 (BCF = 15.28)
Log BAF Arnot-Gobas method (upper trophic) = 1.184 (BAF = 15.28)
log Kow used: 4.75 (estimated)
Volatilization from Water:
Henry LC: 2.18E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 444.9 hours (18.54 days)
Half-Life from Model Lake : 4992 hours (208 days)
Removal In Wastewater Treatment:
Total removal: 68.25 percent
Total biodegradation: 0.61 percent
Total sludge adsorption: 67.61 percent
Total to Air: 0.03 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.25 17.3 1000
Water 27.2 208 1000
Soil 70.1 416 1000
Sediment 0.428 1.87e+003 0
Persistence Time: 288 hr