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CAS Number: 184288-37-7
SMILES : CCC(C(CCCCCCC(C1CCC(O1)C2CCC(O2)C(CCCCCCCCCCCCC3=CC(OC3(=O))C)O)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) = 6.89
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 767.00 (Adapted Stein & Brown method)
Melting Pt (deg C): 337.32 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.93E-024 (Modified Grain method)
VP (Pa, 25 deg C) : 5.24E-022 (Modified Grain method)
Subcooled liquid VP: 1.38E-020 mm Hg (25 deg C, Mod-Grain method)
: 1.85E-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): 0.0001166
log Kow used: 6.89 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0085003 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.22E-015 atm-m3/mole (2.25E-010 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 2.834E-020 atm-m3/mole (2.871E-015 Pa-m3/mole)
VP: 3.93E-024 mm Hg (source: MPBPVP)
WS: 0.000117 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.89 (KowWin est)
Log Kaw used: -13.042 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 19.932
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5577
Biowin2 (Non-Linear Model) : 0.0125
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5500 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6532 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6869
Biowin6 (MITI Non-Linear Model): 0.1760
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3394
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): 1.84E-018 Pa (1.38E-020 mm Hg)
Log Koa (Koawin est ): 19.932
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.63E+012
Octanol/air (Koa) model: 2.1E+007
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 = 150.1567 E-12 cm3/molecule-sec
Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.855 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec
Half-Life = 0.155 Days (at 7E11 mol/cm3)
Half-Life = 3.720 Hrs
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 : 1.891E+006 L/kg (MCI method)
Log Koc: 6.277 (MCI method)
Koc : 4640 L/kg (Kow method)
Log Koc: 3.666 (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 = 2.838 (BCF = 689.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.3797 days (HL = 0.04172 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.880 (BCF = 7.587)
Log BAF Arnot-Gobas method (upper trophic) = 0.880 (BAF = 7.591)
log Kow used: 6.89 (estimated)
Volatilization from Water:
Henry LC: 2.22E-015 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.666E+011 hours (2.778E+010 days)
Half-Life from Model Lake : 7.272E+012 hours (3.03E+011 days)
Removal In Wastewater Treatment:
Total removal: 93.79 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.01 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 0.018 1.17 1000
Water 2.49 900 1000
Soil 30.8 1.8e+003 1000
Sediment 66.6 8.1e+003 0
Persistence Time: 2.93e+003 hr