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CAS Number: 57533-90-1
SMILES : CCCCCCCCC(CCCCCC)COC(=O)CCCCC(=O)OCC(CCCCCCCC)CCCCCC
CHEM :
MOL FOR: C38 H74 O4
MOL WT : 595.01
------------------------------ 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) = 15.97
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 564.87 (Adapted Stein & Brown method)
Melting Pt (deg C): 181.18 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.42E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 1.9E-009 (Modified Grain method)
Subcooled liquid VP: 6.03E-010 mm Hg (25 deg C, Mod-Grain method)
: 8.03E-008 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3.962e-012
log Kow used: 15.97 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.9501e-007 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.80E-003 atm-m3/mole (4.86E+002 Pa-m3/mole)
Group Method: 5.35E-003 atm-m3/mole (5.42E+002 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: 2.806E+000 atm-m3/mole (2.843E+005 Pa-m3/mole)
VP: 1.42E-011 mm Hg (source: MPBPVP)
WS: 3.96E-012 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 15.97 (KowWin est)
Log Kaw used: -0.707 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.677
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2464
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3581 (days-weeks )
Biowin4 (Primary Survey Model) : 4.5235 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.0122
Biowin6 (MITI Non-Linear Model): 0.9527
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0386
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): 8.04E-008 Pa (6.03E-010 mm Hg)
Log Koa (Koawin est ): 16.677
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 37.3
Octanol/air (Koa) model: 1.17E+004
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.999
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 47.9601 E-12 cm3/molecule-sec
Half-Life = 0.223 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.676 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.999 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 5.33E+008 L/kg (MCI method)
Log Koc: 8.727 (MCI method)
Koc : 4.24E+009 L/kg (Kow method)
Log Koc: 9.627 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 6.832E-002 L/mol-sec
Kb Half-Life at pH 8: 117.423 days
Kb Half-Life at pH 7: 3.215 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.7853 days (HL = 61 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)
Log BAF Arnot-Gobas method (upper trophic) = -0.040 (BAF = 0.9111)
log Kow used: 15.97 (estimated)
Volatilization from Water:
Henry LC: 0.00535 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.756 hours
Half-Life from Model Lake : 234.6 hours (9.775 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 0.63 5.35 1000
Water 25.1 208 1000
Soil 74.3 416 1000
Sediment 0.000524 1.87e+003 0
Persistence Time: 312 hr