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CAS Num: 000142-18-7
SMILES : O=C(OCC(O)CO)CCCCCCCCCCC
CHEM : Dodecanoic acid, 2,3-dihydroxypropyl ester
MOL FOR: C15 H30 O4
MOL WT : 274.40
------------------------------ EPI SUMMARY (v4.00) --------------------------
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) = 3.67
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 378.73 (Adapted Stein & Brown method)
Melting Pt (deg C): 121.05 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.83E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 5.11E-006 (Modified Grain method)
Subcooled liquid VP: 3.45E-007 mm Hg (25 deg C, Mod-Grain method)
: 4.59E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 12.67
log Kow used: 3.67 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 148.53 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.02E-009 atm-m3/mole (7.12E-004 Pa-m3/mole)
Group Method: 1.54E-012 atm-m3/mole (1.56E-007 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: 1.091E-009 atm-m3/mole (1.106E-004 Pa-m3/mole)
VP: 3.83E-008 mm Hg (source: MPBPVP)
WS: 12.7 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.67 (KowWin est)
Log Kaw used: -6.542 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.212
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2170
Biowin2 (Non-Linear Model) : 0.9993
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3513 (days-weeks )
Biowin4 (Primary Survey Model) : 4.2088 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.1045
Biowin6 (MITI Non-Linear Model): 0.9842
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.0222
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): 4.6E-005 Pa (3.45E-007 mm Hg)
Log Koa (Koawin est ): 10.212
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0652
Octanol/air (Koa) model: 0.004
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.702
Mackay model : 0.839
Octanol/air (Koa) model: 0.242
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 29.3882 E-12 cm3/molecule-sec
Half-Life = 0.364 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.367 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.771 (Junge-Pankow, Mackay avg)
0.242 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 29.11 L/kg (MCI method)
Log Koc: 1.464 (MCI method)
Koc : 116.6 L/kg (Kow method)
Log Koc: 2.067 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.848E-002 L/mol-sec
Kb Half-Life at pH 8: 281.632 days
Kb Half-Life at pH 7: 7.711 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.088 (BCF = 122.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.6183 days (HL = 0.02408 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.032 (BCF = 10.77)
Log BAF Arnot-Gobas method (upper trophic) = 1.032 (BAF = 10.77)
log Kow used: 3.67 (estimated)
Volatilization from Water:
Henry LC: 7.02E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.382E+005 hours (5757 days)
Half-Life from Model Lake : 1.507E+006 hours (6.28E+004 days)
Removal In Wastewater Treatment:
Total removal: 17.51 percent
Total biodegradation: 0.22 percent
Total sludge adsorption: 17.29 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 0.446 8.74 1000
Water 26.7 208 1000
Soil 72.8 416 1000
Sediment 0.0746 1.87e+003 0
Persistence Time: 361 hr