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CAS Number: 88168-90-5
SMILES : CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)
O)O)O
CHEM :
MOL FOR: C33 H58 O14
MOL WT : 678.82
------------------------------ 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) = 1.42
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 869.97 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.62E-028 (Modified Grain method)
VP (Pa, 25 deg C) : 7.49E-026 (Modified Grain method)
Subcooled liquid VP: 2.88E-024 mm Hg (25 deg C, Mod-Grain method)
: 3.84E-022 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3.001
log Kow used: 1.42 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.58E-024 atm-m3/mole (1.60E-019 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: 1.673E-028 atm-m3/mole (1.695E-023 Pa-m3/mole)
VP: 5.62E-028 mm Hg (source: MPBPVP)
WS: 3 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.42 (KowWin est)
Log Kaw used: -22.190 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 23.610
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5874
Biowin2 (Non-Linear Model) : 0.0041
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3827 (days-weeks )
Biowin4 (Primary Survey Model) : 4.3630 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.2210
Biowin6 (MITI Non-Linear Model): 0.1964
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9941
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): 3.84E-022 Pa (2.88E-024 mm Hg)
Log Koa (Koawin est ): 23.610
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.81E+015
Octanol/air (Koa) model: 1E+011
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 = 273.7722 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 288.9723 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 28.130 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 26.650 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 26.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 40.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 63.471 Min (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 41.256 Min (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
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 : 9.148E+004 L/kg (MCI method)
Log Koc: 4.961 (MCI method)
Koc : 2.882 L/kg (Kow method)
Log Koc: 0.460 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.553E-002 L/mol-sec
Kb Half-Life at pH 8: 1.414 years
Kb Half-Life at pH 7: 14.145 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.601 (BCF = 3.989 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -3.1459 days (HL = 0.0007147 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.145 (BCF = 1.395)
Log BAF Arnot-Gobas method (upper trophic) = 0.145 (BAF = 1.395)
log Kow used: 1.42 (estimated)
Volatilization from Water:
Henry LC: 1.58E-024 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 9.655E+020 hours (4.023E+019 days)
Half-Life from Model Lake : 1.053E+022 hours (4.388E+020 days)
Removal In Wastewater Treatment:
Total removal: 1.95 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.86 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 0.0622 0.497 1000
Water 18.3 208 1000
Soil 54.7 416 1000
Sediment 27 1.87e+003 0
Persistence Time: 373 hr