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CAS Number: 255900-36-8
SMILES : CCCCCCCCCCC(C1CCC(O1)C2CCC(O2)C(CCCCCC(CCCCC3CC(C(=O)O3)CC(=O)C)O)O)O
CHEM :
MOL FOR: C37 H66 O8
MOL WT : 638.93
------------------------------ EPI SUMMARY (v4.11) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 6.46
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 753.07 (Adapted Stein & Brown method)
Melting Pt (deg C): 330.81 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.48E-023 (Modified Grain method)
VP (Pa, 25 deg C) : 1.97E-021 (Modified Grain method)
Subcooled liquid VP: 4.3E-020 mm Hg (25 deg C, Mod-Grain method)
: 5.74E-018 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.0002694
log Kow used: 6.46 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0060705 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.19E-017 atm-m3/mole (4.25E-012 Pa-m3/mole)
Group Method: 2.18E-025 atm-m3/mole (2.21E-020 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: 4.619E-020 atm-m3/mole (4.680E-015 Pa-m3/mole)
VP: 1.48E-023 mm Hg (source: MPBPVP)
WS: 0.000269 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.46 (KowWin est)
Log Kaw used: -14.766 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 21.226
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5143
Biowin2 (Non-Linear Model) : 0.0163
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6659 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7706 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7202
Biowin6 (MITI Non-Linear Model): 0.1771
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3441
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): 5.73E-018 Pa (4.3E-020 mm Hg)
Log Koa (Koawin est ): 21.226
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.23E+011
Octanol/air (Koa) model: 4.13E+008
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 = 112.7462 E-12 cm3/molecule-sec
Half-Life = 0.095 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.138 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 : 1.377E+005 L/kg (MCI method)
Log Koc: 5.139 (MCI method)
Koc : 4210 L/kg (Kow method)
Log Koc: 3.624 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.557 (BCF = 360.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.3938 days (HL = 0.04039 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.062 (BCF = 11.53)
Log BAF Arnot-Gobas method (upper trophic) = 1.062 (BAF = 11.53)
log Kow used: 6.46 (estimated)
Volatilization from Water:
Henry LC: 4.19E-017 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.532E+013 hours (1.472E+012 days)
Half-Life from Model Lake : 3.853E+014 hours (1.605E+013 days)
Removal In Wastewater Treatment:
Total removal: 93.38 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 92.60 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 0.0504 2.28 1000
Water 7.26 900 1000
Soil 48.6 1.8e+003 1000
Sediment 44.1 8.1e+003 0
Persistence Time: 1.92e+003 hr