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CAS Num: 000077-90-7
SMILES : O=C(OC(C(=O)OCCCC)(CC(=O)OCCCC)CC(=O)OCCCC)C
CHEM : 1,2,3-Propanetricarboxylic acid, 2-(acetyloxy)-, tributyl ester
MOL FOR: C20 H34 O8
MOL WT : 402.49
------------------------------ 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) = 4.29
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 410.75 (Adapted Stein & Brown method)
Melting Pt (deg C): 94.35 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.55E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000607 (Modified Grain method)
MP (exp database): -80 deg C
BP (exp database): 172 @ 1 mm Hg deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.6464
log Kow used: 4.29 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 5 mg/L ( deg C)
Exper. Ref: CHEMICALS INSPECTION AND TESTING INSTITU (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.4396 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.78E-010 atm-m3/mole (3.83E-005 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: 3.728E-006 atm-m3/mole (3.777E-001 Pa-m3/mole)
VP: 4.55E-006 mm Hg (source: MPBPVP)
WS: 0.646 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.29 (KowWin est)
Log Kaw used: -7.811 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.101
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.3940
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.5535 (days-weeks )
Biowin4 (Primary Survey Model) : 4.8367 (hours )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.5025
Biowin6 (MITI Non-Linear Model): 0.9972
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2037
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): 0.000607 Pa (4.55E-006 mm Hg)
Log Koa (Koawin est ): 12.101
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00495
Octanol/air (Koa) model: 0.31
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.152
Mackay model : 0.283
Octanol/air (Koa) model: 0.961
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 14.4562 E-12 cm3/molecule-sec
Half-Life = 0.740 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 8.879 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.218 (Junge-Pankow, Mackay avg)
0.961 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 8.765E+004 L/kg (MCI method)
Log Koc: 4.943 (MCI method)
Koc : 1468 L/kg (Kow method)
Log Koc: 3.167 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 5.755E-002 L/mol-sec
Kb Half-Life at pH 8: 139.394 days
Kb Half-Life at pH 7: 3.816 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.121 (BCF = 13.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -3.2436 days (HL = 0.0005706 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.100 (BCF = 12.58)
Log BAF Arnot-Gobas method (upper trophic) = 1.100 (BAF = 12.58)
log Kow used: 4.29 (estimated)
Volatilization from Water:
Henry LC: 3.78E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.107E+006 hours (1.295E+005 days)
Half-Life from Model Lake : 3.39E+007 hours (1.412E+006 days)
Removal In Wastewater Treatment:
Total removal: 44.73 percent
Total biodegradation: 0.44 percent
Total sludge adsorption: 44.29 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 0.00949 17.8 1000
Water 13.4 208 1000
Soil 67.6 416 1000
Sediment 19 1.87e+003 0
Persistence Time: 561 hr