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CAS Number: 65381-09-1
SMILES : CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC)O
CHEM : Decanoic acid, ester with 1,2,3-propanetriol octanoate
MOL FOR: C21 H40 O5
MOL WT : 372.55
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 6.23
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 414.31 (Adapted Stein & Brown method)
Melting Pt (deg C): 66.17 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.89E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 3.85E-006 (Modified Grain method)
Subcooled liquid VP: 7.02E-008 mm Hg (25 deg C, Mod-Grain method)
: 9.36E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.06951
log Kow used: 6.23 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.064531 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.42E-009 atm-m3/mole (1.44E-004 Pa-m3/mole)
Group Method: 1.99E-010 atm-m3/mole (2.01E-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: 2.038E-007 atm-m3/mole (2.065E-002 Pa-m3/mole)
VP: 2.89E-008 mm Hg (source: MPBPVP)
WS: 0.0695 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.23 (KowWin est)
Log Kaw used: -7.236 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.466
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2941
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.4130 (days-weeks )
Biowin4 (Primary Survey Model) : 4.4357 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.1932
Biowin6 (MITI Non-Linear Model): 0.9888
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7679
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): 9.36E-006 Pa (7.02E-008 mm Hg)
Log Koa (Koawin est ): 13.466
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.321
Octanol/air (Koa) model: 7.18
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.92
Mackay model : 0.962
Octanol/air (Koa) model: 0.998
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 31.5638 E-12 cm3/molecule-sec
Half-Life = 0.339 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.066 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.941 (Junge-Pankow, Mackay avg)
0.998 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1795 L/kg (MCI method)
Log Koc: 3.254 (MCI method)
Koc : 6737 L/kg (Kow method)
Log Koc: 3.828 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 7.819E-002 L/mol-sec
Kb Half-Life at pH 8: 102.598 days
Kb Half-Life at pH 7: 2.809 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.405 (BCF = 254.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.4051 days (HL = 0.03934 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.120 (BCF = 13.2)
Log BAF Arnot-Gobas method (upper trophic) = 1.121 (BAF = 13.2)
log Kow used: 6.23 (estimated)
Volatilization from Water:
Henry LC: 1.99E-010 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 5.679E+006 hours (2.366E+005 days)
Half-Life from Model Lake : 6.195E+007 hours (2.581E+006 days)
Removal In Wastewater Treatment:
Total removal: 92.92 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 92.15 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 0.0702 8.13 1000
Water 18.7 208 1000
Soil 80.6 416 1000
Sediment 0.681 1.87e+003 0
Persistence Time: 450 hr