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CAS Number: 141-20-8
SMILES : O=C(OCCOCCO)CCCCCCCCCCC
CHEM : Dodecanoic acid, 2-(2-hydroxyethoxy)ethyl ester
MOL FOR: C16 H32 O4
MOL WT : 288.43
------------------------------ 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) = 4.04
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 369.68 (Adapted Stein & Brown method)
Melting Pt (deg C): 112.25 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.42E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000189 (Modified Grain method)
MP (exp database): 17.5 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 16.58
log Kow used: 4.04 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 20.956 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.25E-009 atm-m3/mole (2.28E-004 Pa-m3/mole)
Group Method: 1.23E-010 atm-m3/mole (1.24E-005 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: 3.250E-008 atm-m3/mole (3.293E-003 Pa-m3/mole)
VP: 1.42E-006 mm Hg (source: MPBPVP)
WS: 16.6 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.04 (KowWin est)
Log Kaw used: -7.036 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.076
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7042
Biowin2 (Non-Linear Model) : 0.9258
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1516 (weeks )
Biowin4 (Primary Survey Model) : 4.0493 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.0526
Biowin6 (MITI Non-Linear Model): 0.9727
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8500
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): 0.000189 Pa (1.42E-006 mm Hg)
Log Koa (Koawin est ): 11.076
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0158
Octanol/air (Koa) model: 0.0292
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.364
Mackay model : 0.559
Octanol/air (Koa) model: 0.701
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 32.9912 E-12 cm3/molecule-sec
Half-Life = 0.324 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.890 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.462 (Junge-Pankow, Mackay avg)
0.701 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 168.4 L/kg (MCI method)
Log Koc: 2.226 (MCI method)
Koc : 390.9 L/kg (Kow method)
Log Koc: 2.592 (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 = 0.956 (BCF = 9.029 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.2637 days (HL = 0.05448 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.371 (BCF = 23.48)
Log BAF Arnot-Gobas method (upper trophic) = 1.371 (BAF = 23.48)
log Kow used: 4.04 (estimated)
Volatilization from Water:
Henry LC: 1.23E-010 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 8.084E+006 hours (3.368E+005 days)
Half-Life from Model Lake : 8.819E+007 hours (3.675E+006 days)
Removal In Wastewater Treatment:
Total removal: 31.92 percent
Total biodegradation: 0.34 percent
Total sludge adsorption: 31.59 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 0.00239 7.78 1000
Water 18.1 360 1000
Soil 81.7 720 1000
Sediment 0.152 3.24e+003 0
Persistence Time: 758 hr