SMILES : O=C(OCC(O)CO)CCCC(O)CCCCC
CHEM : Decanoic acid, 5-hydroxy-, monoester with 1,2,3-propanetriol
CAS NUM: 026446-31-1
MOL FOR: C13 H26 O5
MOL WT : 262.35
------------------------------ EPI SUMMARY (v3.20) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 1.15
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 388.24 (Adapted Stein & Brown method)
Melting Pt (deg C): 127.99 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.22E-009 (Modified Grain method)
Subcooled liquid VP: 7.72E-008 mm Hg (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2107
log Kow used: 1.15 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 68561 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.46E-010 atm-m3/mole
Group Method: 1.47E-017 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 1.183E-012 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.15 (KowWin est)
Log Kaw used: -8.224 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.374
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.3814
Biowin2 (Non-Linear Model) : 0.9998
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.5379 (days-weeks )
Biowin4 (Primary Survey Model) : 4.3556 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.1026
Biowin6 (MITI Non-Linear Model): 0.9836
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9111
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): 1.03E-005 Pa (7.72E-008 mm Hg)
Log Koa (Koawin est ): 9.374
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.291
Octanol/air (Koa) model: 0.000581
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.913
Mackay model : 0.959
Octanol/air (Koa) model: 0.0444
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 35.5616 E-12 cm3/molecule-sec
Half-Life = 0.301 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.609 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.936 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 10
Log Koc: 1.000
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Total Kb for pH > 8 at 25 deg C : 6.266E-002 L/mol-sec
Kb Half-Life at pH 8: 128.021 days
Kb Half-Life at pH 7: 3.505 years
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 0.185 (BCF = 1.53)
log Kow used: 1.15 (estimated)
Volatilization from Water:
Henry LC: 1.46E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 9.743E+006 hours (4.06E+005 days)
Half-Life from Model Lake : 7.086E+007 hours (2.952E+006 days)
Removal In Wastewater Treatment:
Total removal: 1.90 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.81 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 0.0593 7.22 1000
Water 30.5 208 1000
Soil 69.4 416 1000
Sediment 0.0594 1.87e+003 0
Persistence Time: 394 hr