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: 121869-32-7
SMILES : CCCCCC=CCC=CCCCCCCCC(=O)OCC(C1C(=C(C(=O)O1)O)O)O
CHEM :
MOL FOR: C24 H38 O7
MOL WT : 438.57
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 6.55
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 623.38 (Adapted Stein & Brown method)
Melting Pt (deg C): 270.23 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.79E-018 (Modified Grain method)
VP (Pa, 25 deg C) : 3.73E-016 (Modified Grain method)
Subcooled liquid VP: 1.39E-015 mm Hg (25 deg C, Mod-Grain method)
: 1.85E-013 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.01442
log Kow used: 6.55 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.012497 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Esters
Vinyl/Allyl Alcohols
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.91E-007 atm-m3/mole (1.93E-002 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: 1.117E-016 atm-m3/mole (1.131E-011 Pa-m3/mole)
VP: 2.79E-018 mm Hg (source: MPBPVP)
WS: 0.0144 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.55 (KowWin est)
Log Kaw used: -5.107 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.657
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.4717
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2887 (days-weeks )
Biowin4 (Primary Survey Model) : 4.3303 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.2076
Biowin6 (MITI Non-Linear Model): 0.9629
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.0982
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): 1.85E-013 Pa (1.39E-015 mm Hg)
Log Koa (Koawin est ): 11.657
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.62E+007
Octanol/air (Koa) model: 0.111
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.899
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 181.0694 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 196.2694 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.709 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.654 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 27.137501 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 41.137501 E-17 cm3/molecule-sec [Trans-]
Half-Life = 1.014 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 0.669 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
0.899 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1490 L/kg (MCI method)
Log Koc: 3.173 (MCI method)
Koc : 3927 L/kg (Kow method)
Log Koc: 3.594 (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 = 2.616 (BCF = 413.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.5430 days (HL = 0.02864 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.893 (BCF = 7.824)
Log BAF Arnot-Gobas method (upper trophic) = 0.893 (BAF = 7.825)
log Kow used: 6.55 (estimated)
Volatilization from Water:
Henry LC: 1.91E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6422 hours (267.6 days)
Half-Life from Model Lake : 7.023E+004 hours (2926 days)
Removal In Wastewater Treatment:
Total removal: 93.50 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 92.72 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 0.0971 0.591 1000
Water 27.3 208 1000
Soil 71.9 416 1000
Sediment 0.783 1.87e+003 0
Persistence Time: 283 hr