This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 35949-86-1
SMILES : CCCCCCCCC=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 H60 O14
MOL WT : 680.84
------------------------------ 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) = 1.63
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 866.40 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.56E-028 (Modified Grain method)
VP (Pa, 25 deg C) : 1.01E-025 (Modified Grain method)
Subcooled liquid VP: 3.87E-024 mm Hg (25 deg C, Mod-Grain method)
: 5.17E-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): 1.907
log Kow used: 1.63 (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 : 1.80E-024 atm-m3/mole (1.82E-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: 3.551E-028 atm-m3/mole (3.598E-023 Pa-m3/mole)
VP: 7.56E-028 mm Hg (source: MPBPVP)
WS: 1.91 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.63 (KowWin est)
Log Kaw used: -22.133 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 23.763
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5864
Biowin2 (Non-Linear Model) : 0.0040
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3782 (days-weeks )
Biowin4 (Primary Survey Model) : 4.3601 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.3014
Biowin6 (MITI Non-Linear Model): 0.3395
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.1932
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): 5.16E-022 Pa (3.87E-024 mm Hg)
Log Koa (Koawin est ): 23.763
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.81E+015
Octanol/air (Koa) model: 1.42E+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 = 220.6774 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 228.2774 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.582 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.562 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.375 Hrs (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 : 3.766 L/kg (Kow method)
Log Koc: 0.576 (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 = 0.743 (BCF = 5.529 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -3.2343 days (HL = 0.0005831 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.214 (BCF = 1.636)
Log BAF Arnot-Gobas method (upper trophic) = 0.214 (BAF = 1.636)
log Kow used: 1.63 (estimated)
Volatilization from Water:
Henry LC: 1.8E-024 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.487E+020 hours (3.536E+019 days)
Half-Life from Model Lake : 9.259E+021 hours (3.858E+020 days)
Removal In Wastewater Treatment:
Total removal: 2.02 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.92 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 0.092 0.751 1000
Water 18.2 208 1000
Soil 54.9 416 1000
Sediment 26.8 1.87e+003 0
Persistence Time: 375 hr