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CAS Number: 77-94-1
SMILES : O=C(OCCCC)C(O)(CC(=O)OCCCC)CC(=O)OCCCC
CHEM : 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, tributyl ester
MOL FOR: C18 H32 O7
MOL WT : 360.45
------------------------------ 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) = 3.28
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 395.65 (Adapted Stein & Brown method)
Melting Pt (deg C): 89.11 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.48E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 3.31E-005 (Modified Grain method)
MP (exp database): -20 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 27.37
log Kow used: 3.28 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 48.548 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.50E-009 atm-m3/mole (3.55E-004 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: 4.297E-009 atm-m3/mole (4.354E-004 Pa-m3/mole)
VP: 2.48E-007 mm Hg (source: MPBPVP)
WS: 27.4 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.28 (KowWin est)
Log Kaw used: -6.844 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.124
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2398
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.5061 (days-weeks )
Biowin4 (Primary Survey Model) : 4.6683 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.2834
Biowin6 (MITI Non-Linear Model): 0.9904
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1114
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): 3.31E-005 Pa (2.48E-007 mm Hg)
Log Koa (Koawin est ): 10.124
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0907
Octanol/air (Koa) model: 0.00327
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.766
Mackay model : 0.879
Octanol/air (Koa) model: 0.207
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 16.0423 E-12 cm3/molecule-sec
Half-Life = 0.667 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 8.001 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.823 (Junge-Pankow, Mackay avg)
0.207 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 769.9 L/kg (MCI method)
Log Koc: 2.886 (MCI method)
Koc : 157.3 L/kg (Kow method)
Log Koc: 2.197 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.145E-002 L/mol-sec
Kb Half-Life at pH 8: 1.918 years
Kb Half-Life at pH 7: 19.183 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.831 (BCF = 67.84 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.9294 days (HL = 0.001176 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.805 (BCF = 6.376)
Log BAF Arnot-Gobas method (upper trophic) = 0.805 (BAF = 6.376)
log Kow used: 3.28 (estimated)
Volatilization from Water:
Henry LC: 3.5E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.176E+005 hours (1.323E+004 days)
Half-Life from Model Lake : 3.465E+006 hours (1.444E+005 days)
Removal In Wastewater Treatment:
Total removal: 8.91 percent
Total biodegradation: 0.15 percent
Total sludge adsorption: 8.76 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 0.168 16 1000
Water 19.1 208 1000
Soil 80.3 416 1000
Sediment 0.383 1.87e+003 0
Persistence Time: 443 hr