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CAS Number: 166412-78-8
SMILES : CC(C)CCCCCCOC(=O)C1CCCCC1C(=O)OCCCCCCC(C)C
CHEM :
MOL FOR: C26 H48 O4
MOL WT : 424.67
------------------------------ 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) = 9.82
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 427.43 (Adapted Stein & Brown method)
Melting Pt (deg C): 53.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.62E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000128 (Modified Grain method)
Subcooled liquid VP: 1.77E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000237 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 8.827e-006
log Kow used: 9.82 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7.2782e-005 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.06E-005 atm-m3/mole (7.16E+000 Pa-m3/mole)
Group Method: 2.34E-005 atm-m3/mole (2.37E+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: 6.090E-002 atm-m3/mole (6.170E+003 Pa-m3/mole)
VP: 9.62E-007 mm Hg (source: MPBPVP)
WS: 8.83E-006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 9.82 (KowWin est)
Log Kaw used: -2.540 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.360
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8937
Biowin2 (Non-Linear Model) : 0.9942
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5411 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6930 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7333
Biowin6 (MITI Non-Linear Model): 0.7063
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4405
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.000236 Pa (1.77E-006 mm Hg)
Log Koa (Koawin est ): 12.360
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0127
Octanol/air (Koa) model: 0.562
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.315
Mackay model : 0.504
Octanol/air (Koa) model: 0.978
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 30.7201 E-12 cm3/molecule-sec
Half-Life = 0.348 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.178 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.409 (Junge-Pankow, Mackay avg)
0.978 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3.309E+005 L/kg (MCI method)
Log Koc: 5.520 (MCI method)
Koc : 1.681E+006 L/kg (Kow method)
Log Koc: 6.226 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.942E-002 L/mol-sec
Kb Half-Life at pH 8: 1.131 years
Kb Half-Life at pH 7: 11.307 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.146 (BCF = 139.8 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1695 days (HL = 1.477 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.126 (BCF = 1.336)
Log BAF Arnot-Gobas method (upper trophic) = 0.526 (BAF = 3.356)
log Kow used: 9.82 (estimated)
Volatilization from Water:
Henry LC: 2.34E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 53.66 hours (2.236 days)
Half-Life from Model Lake : 758.2 hours (31.59 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 0.282 8.36 1000
Water 16.6 900 1000
Soil 82.1 1.8e+003 1000
Sediment 0.988 8.1e+003 0
Persistence Time: 1.14e+003 hr