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: 5638-06-2
SMILES : O=C(O)CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
CHEM :
MOL FOR: C27 H52 O4
MOL WT : 440.71
------------------------------ 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) = 10.54
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 557.31 (Adapted Stein & Brown method)
Melting Pt (deg C): 239.37 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.55E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 6.07E-010 (Modified Grain method)
Subcooled liquid VP: 9.44E-010 mm Hg (25 deg C, Mod-Grain method)
: 1.26E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 4.215e-006
log Kow used: 10.54 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.7323e-007 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.66E-009 atm-m3/mole (3.71E-004 Pa-m3/mole)
Group Method: 1.14E-009 atm-m3/mole (1.16E-004 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: 6.260E-007 atm-m3/mole (6.343E-002 Pa-m3/mole)
VP: 4.55E-012 mm Hg (source: MPBPVP)
WS: 4.22E-006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 10.54 (KowWin est)
Log Kaw used: -6.825 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.365
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6831
Biowin2 (Non-Linear Model) : 0.1231
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9545 (weeks )
Biowin4 (Primary Survey Model) : 3.9830 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9987
Biowin6 (MITI Non-Linear Model): 0.9432
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.8594
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): 1.26E-007 Pa (9.44E-010 mm Hg)
Log Koa (Koawin est ): 17.365
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 23.8
Octanol/air (Koa) model: 5.69E+004
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.999
Mackay model : 0.999
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 35.2633 E-12 cm3/molecule-sec
Half-Life = 0.303 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.640 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.999 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 7.245E+006 L/kg (MCI method)
Log Koc: 6.860 (MCI method)
Koc : 9.676E+005 L/kg (Kow method)
Log Koc: 5.986 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.9378 days (HL = 86.65 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.700 (BCF = 5.016)
Log BAF Arnot-Gobas method (upper trophic) = 3.940 (BAF = 8712)
log Kow used: 10.54 (estimated)
Volatilization from Water:
Henry LC: 1.14E-009 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.078E+006 hours (4.492E+004 days)
Half-Life from Model Lake : 1.176E+007 hours (4.901E+005 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 0.444 7.28 1000
Water 21 360 1000
Soil 76 720 1000
Sediment 2.57 3.24e+003 0
Persistence Time: 550 hr