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CAS Number: 68227-47-4
SMILES : O=C(OCC(OC(=O)CCCCCCCCCC)C)CCCCCCCCCC
CHEM : Undecanoic acid, 1-methyl-1,2-ethanediyl ester
MOL FOR: C25 H48 O4
MOL WT : 412.66
------------------------------ 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) = 9.66
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 421.02 (Adapted Stein & Brown method)
Melting Pt (deg C): 53.70 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.39E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000185 (Modified Grain method)
Subcooled liquid VP: 2.55E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.00034 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.432e-005
log Kow used: 9.66 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.0922e-005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.21E-004 atm-m3/mole (1.22E+001 Pa-m3/mole)
Group Method: 6.89E-005 atm-m3/mole (6.99E+000 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: 5.270E-002 atm-m3/mole (5.340E+003 Pa-m3/mole)
VP: 1.39E-006 mm Hg (source: MPBPVP)
WS: 1.43E-005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 9.66 (KowWin est)
Log Kaw used: -2.306 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.966
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1163
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1643 (weeks )
Biowin4 (Primary Survey Model) : 4.2484 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.0614
Biowin6 (MITI Non-Linear Model): 0.9740
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6336
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): 0.00034 Pa (2.55E-006 mm Hg)
Log Koa (Koawin est ): 11.966
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00882
Octanol/air (Koa) model: 0.227
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.242
Mackay model : 0.414
Octanol/air (Koa) model: 0.948
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 28.9505 E-12 cm3/molecule-sec
Half-Life = 0.369 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.433 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.328 (Junge-Pankow, Mackay avg)
0.948 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.259E+005 L/kg (MCI method)
Log Koc: 5.354 (MCI method)
Koc : 1.371E+006 L/kg (Kow method)
Log Koc: 6.137 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 8.345E-002 L/mol-sec
Kb Half-Life at pH 8: 96.126 days
Kb Half-Life at pH 7: 2.632 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.223 (BCF = 167.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0748 days (HL = 0.8417 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.099 (BCF = 1.257)
Log BAF Arnot-Gobas method (upper trophic) = 0.257 (BAF = 1.808)
log Kow used: 9.66 (estimated)
Volatilization from Water:
Henry LC: 6.89E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 19.33 hours
Half-Life from Model Lake : 381.3 hours (15.89 days)
Removal In Wastewater Treatment:
Total removal: 94.04 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.26 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 0.705 8.87 1000
Water 23.3 360 1000
Soil 75.3 720 1000
Sediment 0.678 3.24e+003 0
Persistence Time: 493 hr