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: 152378-19-3
SMILES : CCCCCCCCCCC(C1CCC(O1)C2CCC(O2)C(CCCCCCCCC(CC3=CC(OC3(=O))C)O)O)O
CHEM :
MOL FOR: C35 H62 O7
MOL WT : 594.88
------------------------------ 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) = 7.45
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 711.09 (Adapted Stein & Brown method)
Melting Pt (deg C): 311.20 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.88E-022 (Modified Grain method)
VP (Pa, 25 deg C) : 1.05E-019 (Modified Grain method)
Subcooled liquid VP: 1.28E-018 mm Hg (25 deg C, Mod-Grain method)
: 1.71E-016 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 7.609e-005
log Kow used: 7.45 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0023052 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 : 3.45E-014 atm-m3/mole (3.49E-009 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: 8.106E-018 atm-m3/mole (8.214E-013 Pa-m3/mole)
VP: 7.88E-022 mm Hg (source: MPBPVP)
WS: 7.61E-005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.45 (KowWin est)
Log Kaw used: -11.851 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 19.301
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5284
Biowin2 (Non-Linear Model) : 0.0465
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7857 (weeks )
Biowin4 (Primary Survey Model) : 3.8564 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6581
Biowin6 (MITI Non-Linear Model): 0.1672
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0288
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): 1.71E-016 Pa (1.28E-018 mm Hg)
Log Koa (Koawin est ): 19.301
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.76E+010
Octanol/air (Koa) model: 4.91E+006
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 = 138.3311 E-12 cm3/molecule-sec
Half-Life = 0.077 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.928 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 : 3.478E+005 L/kg (MCI method)
Log Koc: 5.541 (MCI method)
Koc : 9468 L/kg (Kow method)
Log Koc: 3.976 (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 = 3.309 (BCF = 2038 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8331 days (HL = 0.1469 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.994 (BCF = 9.868)
Log BAF Arnot-Gobas method (upper trophic) = 1.002 (BAF = 10.04)
log Kow used: 7.45 (estimated)
Volatilization from Water:
Henry LC: 3.45E-014 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.139E+010 hours (1.725E+009 days)
Half-Life from Model Lake : 4.515E+011 hours (1.881E+010 days)
Removal In Wastewater Treatment:
Total removal: 93.97 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.19 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 0.0726 1.24 1000
Water 11.7 360 1000
Soil 47.3 720 1000
Sediment 41 3.24e+003 0
Persistence Time: 766 hr