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CAS Number: 84731-70-4
SMILES : CCCCC(CC)COC(=O)C1CCC(CC1)C(=O)OCC(CC)CCCC
CHEM :
MOL FOR: C24 H44 O4
MOL WT : 396.62
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 8.84
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 404.22 (Adapted Stein & Brown method)
Melting Pt (deg C): 32.79 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.59E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000745 (Modified Grain method)
Subcooled liquid VP: 6.56E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000875 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 9.103e-005
log Kow used: 8.84 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.00080609 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.01E-005 atm-m3/mole (4.06E+000 Pa-m3/mole)
Group Method: 1.17E-005 atm-m3/mole (1.19E+000 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: 3.205E-002 atm-m3/mole (3.247E+003 Pa-m3/mole)
VP: 5.59E-006 mm Hg (source: MPBPVP)
WS: 9.1E-005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 8.84 (KowWin est)
Log Kaw used: -2.785 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.625
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1239
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1998 (weeks )
Biowin4 (Primary Survey Model) : 4.2716 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7179
Biowin6 (MITI Non-Linear Model): 0.6960
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2469
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): 0.000875 Pa (6.56E-006 mm Hg)
Log Koa (Koawin est ): 11.625
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00343
Octanol/air (Koa) model: 0.104
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.11
Mackay model : 0.215
Octanol/air (Koa) model: 0.892
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 29.2849 E-12 cm3/molecule-sec
Half-Life = 0.365 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.383 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.163 (Junge-Pankow, Mackay avg)
0.892 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.172E+005 L/kg (MCI method)
Log Koc: 5.069 (MCI method)
Koc : 4.826E+005 L/kg (Kow method)
Log Koc: 5.684 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.248E-002 L/mol-sec
Kb Half-Life at pH 8: 1.760 years
Kb Half-Life at pH 7: 17.602 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.627 (BCF = 423.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0405 days (HL = 0.9109 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.544 (BCF = 3.5)
Log BAF Arnot-Gobas method (upper trophic) = 0.898 (BAF = 7.9)
log Kow used: 8.84 (estimated)
Volatilization from Water:
Henry LC: 1.17E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 101.7 hours (4.237 days)
Half-Life from Model Lake : 1276 hours (53.18 days)
Removal In Wastewater Treatment:
Total removal: 94.03 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.25 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 0.734 8.76 1000
Water 23.4 360 1000
Soil 73.6 720 1000
Sediment 2.27 3.24e+003 0
Persistence Time: 487 hr