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CAS Number: 7299-99-2
SMILES : O=C(OCC(COC(=O)C(CCCC)CC)(COC(=O)C(CCCC)CC)COC(=O)C(CCCC)CC)C(CCCC)CC
CHEM : Hexanoic acid, 2-ethyl-, 2,2-bis (2-ethyl-1-oxohexyl)oxy methyl -1,3
-propanediyl ester
MOL FOR: C37 H68 O8
MOL WT : 640.95
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Physical Property Inputs:
------------------------------ EPI SUMMARY (v3.20) --------------------------
Water Solubility (mg/L): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 12.34
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 580.03 (Adapted Stein & Brown method)
Melting Pt (deg C): 220.17 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 2.67E-010 (Modified Grain method)
Subcooled liquid VP: 2.44E-010 mm Hg (25 deg C, Mod-Grain method)
: 3.25E-008 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.499e-009
log Kow used: 12.34 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.4095e-007 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.60E-009 atm-m3/mole (6.69E-004 Pa-m3/mole)
Group Method: 6.29E-010 atm-m3/mole (6.37E-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: 6.750E-004 atm-m3/mole (6.839E+001 Pa-m3/mole)
VP: 2E-012 mm Hg (source: MPBPVP)
WS: 2.5E-009 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 12.34 (KowWin est)
Log Kaw used: -6.569 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 18.909
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.3889
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3248 (days-weeks )
Biowin4 (Primary Survey Model) : 4.7617 (hours )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.0368
Biowin6 (MITI Non-Linear Model): 0.9277
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.8618
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): 3.25E-008 Pa (2.44E-010 mm Hg)
Log Koa (Koawin est ): 18.909
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 92.2
Octanol/air (Koa) model: 1.99E+006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 32.8251 E-12 cm3/molecule-sec
Half-Life = 0.326 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.910 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.873E+009 L/kg (MCI method)
Log Koc: 9.273 (MCI method)
Koc : 4.164E+007 L/kg (Kow method)
Log Koc: 7.620 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.169E-003 L/mol-sec
Kb Half-Life at pH 8: 10.128 years
Kb Half-Life at pH 7: 101.282 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.507 (BCF = 32.14 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9123 days (HL = 0.1224 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8931)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8931)
log Kow used: 12.34 (estimated)
Volatilization from Water:
Henry LC: 6.29E-010 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.357E+006 hours (9.819E+004 days)
Half-Life from Model Lake : 2.571E+007 hours (1.071E+006 days)
Removal In Wastewater Treatment:
Total removal: 94.04 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.26 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 0.745 7.82 1000
Water 22.2 208 1000
Soil 70.3 416 1000
Sediment 6.78 1.87e+003 0
Persistence Time: 346 hr