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CAS Number: 621-70-5
SMILES : O=C(OCC(OC(=O)CCCCC)COC(=O)CCCCC)CCCCC
CHEM : Hexanoic acid, 1,2,3-propanetriyl ester
MOL FOR: C21 H38 O6
MOL WT : 386.53
------------------------------ 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) = 6.26
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 400.78 (Adapted Stein & Brown method)
Melting Pt (deg C): 49.44 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.96E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00106 (Modified Grain method)
MP (exp database): -60 deg C
BP (exp database): > 200 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.01684
log Kow used: 6.26 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 0.45 mg/L (37 deg C)
Exper. Ref: FUNASAKI,N ET AL. (1976)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.035731 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.25E-008 atm-m3/mole (5.32E-003 Pa-m3/mole)
Group Method: 3.22E-009 atm-m3/mole (3.27E-004 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: 2.404E-004 atm-m3/mole (2.436E+001 Pa-m3/mole)
VP: 7.96E-006 mm Hg (source: MPBPVP)
WS: 0.0168 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.26 (KowWin est)
Log Kaw used: -5.668 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.928
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.4114
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.6606 (days-weeks )
Biowin4 (Primary Survey Model) : 4.7842 (hours )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.2358
Biowin6 (MITI Non-Linear Model): 0.9908
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3577
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): 0.00106 Pa (7.96E-006 mm Hg)
Log Koa (Koawin est ): 11.928
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00283
Octanol/air (Koa) model: 0.208
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0926
Mackay model : 0.184
Octanol/air (Koa) model: 0.943
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 21.8673 E-12 cm3/molecule-sec
Half-Life = 0.489 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.870 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.139 (Junge-Pankow, Mackay avg)
0.943 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 6.269E+004 L/kg (MCI method)
Log Koc: 4.797 (MCI method)
Koc : 1.805E+004 L/kg (Kow method)
Log Koc: 4.257 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.201E-001 L/mol-sec
Kb Half-Life at pH 8: 25.063 days
Kb Half-Life at pH 7: 250.627 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.421 (BCF = 263.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.9020 days (HL = 0.01253 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.975 (BCF = 9.44)
Log BAF Arnot-Gobas method (upper trophic) = 0.975 (BAF = 9.441)
log Kow used: 6.26 (estimated)
Volatilization from Water:
Henry LC: 3.22E-009 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 3.575E+005 hours (1.49E+004 days)
Half-Life from Model Lake : 3.9E+006 hours (1.625E+005 days)
Removal In Wastewater Treatment:
Total removal: 92.99 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 92.22 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 0.0818 11.7 1000
Water 14.9 208 1000
Soil 70.4 416 1000
Sediment 14.5 1.87e+003 0
Persistence Time: 517 hr