This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 58921-10-1
SMILES : OC(C)(C)OC(=O)C(CCCC)CC
CHEM : 2-hydroxypropan-2-yl 2-ethylhexanoate
MOL FOR: C11 H22 O3
MOL WT : 202.30
------------------------------ 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) = 3.36
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 253.89 (Adapted Stein & Brown method)
Melting Pt (deg C): 32.86 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00211 (Modified Grain method)
VP (Pa, 25 deg C) : 0.282 (Modified Grain method)
Subcooled liquid VP: 0.00248 mm Hg (25 deg C, Mod-Grain method)
: 0.331 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 187.2
log Kow used: 3.36 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 523.45 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.19E-008 atm-m3/mole (6.27E-003 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 3.000E-006 atm-m3/mole (3.040E-001 Pa-m3/mole)
VP: 0.00211 mm Hg (source: MPBPVP)
WS: 187 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.36 (KowWin est)
Log Kaw used: -5.597 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.957
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7499
Biowin2 (Non-Linear Model) : 0.9871
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9786 (weeks )
Biowin4 (Primary Survey Model) : 3.9005 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6703
Biowin6 (MITI Non-Linear Model): 0.7732
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0242
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): 0.331 Pa (0.00248 mm Hg)
Log Koa (Koawin est ): 8.957
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.07E-006
Octanol/air (Koa) model: 0.000222
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000328
Mackay model : 0.000725
Octanol/air (Koa) model: 0.0175
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 7.5418 E-12 cm3/molecule-sec
Half-Life = 1.418 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 17.019 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000526 (Junge-Pankow, Mackay avg)
0.0175 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 21.03 L/kg (MCI method)
Log Koc: 1.323 (MCI method)
Koc : 202.6 L/kg (Kow method)
Log Koc: 2.307 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 6.673E-003 L/mol-sec
Kb Half-Life at pH 8: 3.291 years
Kb Half-Life at pH 7: 32.915 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.882 (BCF = 76.22 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1629 days (HL = 0.06872 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.417 (BCF = 26.11)
Log BAF Arnot-Gobas method (upper trophic) = 1.417 (BAF = 26.11)
log Kow used: 3.36 (estimated)
Volatilization from Water:
Henry LC: 6.19E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.345E+004 hours (560.6 days)
Half-Life from Model Lake : 1.469E+005 hours (6121 days)
Removal In Wastewater Treatment:
Total removal: 10.22 percent
Total biodegradation: 0.16 percent
Total sludge adsorption: 10.06 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 0.856 34 1000
Water 29.1 360 1000
Soil 70 720 1000
Sediment 0.0788 3.24e+003 0
Persistence Time: 561 hr