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CAS Number: 120298-30-8
SMILES : CCCCCCC(CCCC(C1CCC(O1)C2CCC(O2)C(CCCCCCCCCCCCC3=CC(OC3(=O))C)O)O)O
CHEM :
MOL FOR: C37 H66 O7
MOL WT : 622.93
------------------------------ 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) = 8.43
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 734.29 (Adapted Stein & Brown method)
Melting Pt (deg C): 322.04 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.8E-023 (Modified Grain method)
VP (Pa, 25 deg C) : 1.17E-020 (Modified Grain method)
Subcooled liquid VP: 1.97E-019 mm Hg (25 deg C, Mod-Grain method)
: 2.63E-017 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 7.216e-006
log Kow used: 8.43 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.00020355 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 : 6.08E-014 atm-m3/mole (6.16E-009 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: 9.996E-018 atm-m3/mole (1.013E-012 Pa-m3/mole)
VP: 8.8E-023 mm Hg (source: MPBPVP)
WS: 7.22E-006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 8.43 (KowWin est)
Log Kaw used: -11.605 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 20.035
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5151
Biowin2 (Non-Linear Model) : 0.0317
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7237 (weeks-months)
Biowin4 (Primary Survey Model) : 3.8159 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6734
Biowin6 (MITI Non-Linear Model): 0.1741
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0808
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): 2.63E-017 Pa (1.97E-019 mm Hg)
Log Koa (Koawin est ): 20.035
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.14E+011
Octanol/air (Koa) model: 2.66E+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 = 141.1572 E-12 cm3/molecule-sec
Half-Life = 0.076 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.909 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 : 1.155E+006 L/kg (MCI method)
Log Koc: 6.063 (MCI method)
Koc : 3.298E+004 L/kg (Kow method)
Log Koc: 4.518 (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 = 2.828 (BCF = 672.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5547 days (HL = 0.2788 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.467 (BCF = 2.929)
Log BAF Arnot-Gobas method (upper trophic) = 0.510 (BAF = 3.233)
log Kow used: 8.43 (estimated)
Volatilization from Water:
Henry LC: 6.08E-014 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.403E+010 hours (1.001E+009 days)
Half-Life from Model Lake : 2.622E+011 hours (1.092E+010 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 0.0323 1.22 1000
Water 8.89 900 1000
Soil 53.2 1.8e+003 1000
Sediment 37.9 8.1e+003 0
Persistence Time: 1.7e+003 hr