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: 68424-31-7
SMILES : CCCCC(=O)OCC(COC(=O)CCCCCCCC)(COC(=O)CCCCCCCCC)COC(=O)CCCCC
CHEM : Fatty acids, C5-10, esters with pentaerythritol
MOL FOR: C35 H64 O8
MOL WT : 612.90
------------------------------ 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) = 11.65
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 584.80 (Adapted Stein & Brown method)
Melting Pt (deg C): 232.80 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.06E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 1.42E-010 (Modified Grain method)
Subcooled liquid VP: 1.83E-010 mm Hg (25 deg C, Mod-Grain method)
: 2.45E-008 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.48e-008
log Kow used: 11.65 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.129e-007 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.74E-009 atm-m3/mole (3.79E-004 Pa-m3/mole)
Group Method: 5.48E-011 atm-m3/mole (5.55E-006 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 5.776E-005 atm-m3/mole (5.852E+000 Pa-m3/mole)
VP: 1.06E-012 mm Hg (source: MPBPVP)
WS: 1.48E-008 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 11.65 (KowWin est)
Log Kaw used: -6.816 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 18.466
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.4023
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3868 (days-weeks )
Biowin4 (Primary Survey Model) : 4.8022 (hours )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.6178
Biowin6 (MITI Non-Linear Model): 0.9981
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2758
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): 2.44E-008 Pa (1.83E-010 mm Hg)
Log Koa (Koawin est ): 18.466
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 123
Octanol/air (Koa) model: 7.18E+005
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 = 33.8241 E-12 cm3/molecule-sec
Half-Life = 0.316 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.795 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
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 : 7.216E+008 L/kg (MCI method)
Log Koc: 8.858 (MCI method)
Koc : 1.729E+007 L/kg (Kow method)
Log Koc: 7.238 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 6.029E-002 L/mol-sec
Kb Half-Life at pH 8: 133.051 days
Kb Half-Life at pH 7: 3.643 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.248 (BCF = 17.69 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1222 days (HL = 0.07547 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8933)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8933)
log Kow used: 11.65 (estimated)
Volatilization from Water:
Henry LC: 5.48E-011 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.645E+007 hours (1.102E+006 days)
Half-Life from Model Lake : 2.885E+008 hours (1.202E+007 days)
Removal In Wastewater Treatment:
Total removal: 94.04 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.26 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 0.661 7.59 1000
Water 20.5 208 1000
Soil 67.3 416 1000
Sediment 11.5 1.87e+003 0
Persistence Time: 367 hr