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CAS Number: 88642-46-0
SMILES : CCCCCCCCCCCCCCC(C(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C=CCCC=C(C)CCCCCCCC
C)O)O
CHEM :
MOL FOR: C41 H77 N1 O9
MOL WT : 728.07
------------------------------ 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) = 8.16
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 917.80 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.04E-029 (Modified Grain method)
VP (Pa, 25 deg C) : 1.38E-027 (Modified Grain method)
Subcooled liquid VP: 5.31E-026 mm Hg (25 deg C, Mod-Grain method)
: 7.08E-024 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.456e-006
log Kow used: 8.16 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.21861 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Alcohols
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.35E-016 atm-m3/mole (2.38E-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: 4.057E-024 atm-m3/mole (4.110E-019 Pa-m3/mole)
VP: 1.04E-029 mm Hg (source: MPBPVP)
WS: 2.46E-006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 8.16 (KowWin est)
Log Kaw used: -14.017 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 22.177
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0856
Biowin2 (Non-Linear Model) : 0.2491
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0752 (weeks )
Biowin4 (Primary Survey Model) : 4.2981 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8079
Biowin6 (MITI Non-Linear Model): 0.1345
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1950
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): 7.08E-024 Pa (5.31E-026 mm Hg)
Log Koa (Koawin est ): 22.177
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.24E+017
Octanol/air (Koa) model: 3.69E+009
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 = 301.6980 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 309.2980 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 25.526 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 24.899 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 56.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 63.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 29.469 Min (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 26.194 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 : 6.795E+007 L/kg (MCI method)
Log Koc: 7.832 (MCI method)
Koc : 2.564E+004 L/kg (Kow method)
Log Koc: 4.409 (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 = 2.960 (BCF = 911.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7135 days (HL = 0.1934 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.541 (BCF = 3.479)
Log BAF Arnot-Gobas method (upper trophic) = 0.562 (BAF = 3.647)
log Kow used: 8.16 (estimated)
Volatilization from Water:
Henry LC: 2.35E-016 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.723E+012 hours (2.801E+011 days)
Half-Life from Model Lake : 7.334E+013 hours (3.056E+012 days)
Removal In Wastewater Treatment:
Total removal: 94.02 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.24 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 0.0118 0.311 1000
Water 3.74 360 1000
Soil 28.2 720 1000
Sediment 68.1 3.24e+003 0
Persistence Time: 1.24e+003 hr