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CAS Number: 167696-97-1
SMILES : CCCCCCCCCCCCC(C1CCC(O1)C(CCC(CC(CC(CCCC(CC2=CC(OC2(=O))C)O)O)O)O)O)O
CHEM :
MOL FOR: C35 H64 O9
MOL WT : 628.90
------------------------------ 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) = 4.35
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 793.74 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.81 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.04E-025 (Modified Grain method)
VP (Pa, 25 deg C) : 4.06E-023 (Modified Grain method)
Subcooled liquid VP: 1.56E-021 mm Hg (25 deg C, Mod-Grain method)
: 2.08E-019 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.02015
log Kow used: 4.35 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.2517 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 : 4.34E-016 atm-m3/mole (4.39E-011 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: 1.248E-023 atm-m3/mole (1.265E-018 Pa-m3/mole)
VP: 3.04E-025 mm Hg (source: MPBPVP)
WS: 0.0202 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.35 (KowWin est)
Log Kaw used: -13.751 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 18.101
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.3358
Biowin2 (Non-Linear Model) : 0.9637
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1991 (weeks )
Biowin4 (Primary Survey Model) : 4.2054 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8719
Biowin6 (MITI Non-Linear Model): 0.6102
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3739
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): 2.08E-019 Pa (1.56E-021 mm Hg)
Log Koa (Koawin est ): 18.101
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.44E+013
Octanol/air (Koa) model: 3.1E+005
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 = 146.2565 E-12 cm3/molecule-sec
Half-Life = 0.073 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.878 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 : 6.107E+006 L/kg (MCI method)
Log Koc: 6.786 (MCI method)
Koc : 225 L/kg (Kow method)
Log Koc: 2.352 (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 = 1.161 (BCF = 14.47 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.8014 days (HL = 0.00158 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.100 (BCF = 12.59)
Log BAF Arnot-Gobas method (upper trophic) = 1.100 (BAF = 12.59)
log Kow used: 4.35 (estimated)
Volatilization from Water:
Henry LC: 4.34E-016 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.383E+012 hours (1.41E+011 days)
Half-Life from Model Lake : 3.691E+013 hours (1.538E+012 days)
Removal In Wastewater Treatment:
Total removal: 47.97 percent
Total biodegradation: 0.46 percent
Total sludge adsorption: 47.51 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 0.0429 1.19 1000
Water 3.79 360 1000
Soil 28.9 720 1000
Sediment 67.3 3.24e+003 0
Persistence Time: 1.25e+003 hr