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 Num: 000627-83-8
SMILES : O=C(OCCOC(=O)CCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCC
CHEM : Octadecanoic acid, 1,2-ethanediyl ester
MOL FOR: C38 H74 O4
MOL WT : 595.01
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 16.12
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 578.86 (Adapted Stein & Brown method)
Melting Pt (deg C): 211.93 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.01E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 1.07E-008 (Modified Grain method)
MP (exp database): 79 deg C
Subcooled liquid VP: 2.62E-010 mm Hg (25 deg C, Mod-Grain method)
: 3.49E-008 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2.967e-012
log Kow used: 16.12 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.9501e-007 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.80E-003 atm-m3/mole (4.86E+002 Pa-m3/mole)
Group Method: 3.70E-003 atm-m3/mole (3.75E+002 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: 2.114E+001 atm-m3/mole (2.142E+006 Pa-m3/mole)
VP: 8.01E-011 mm Hg (source: MPBPVP)
WS: 2.97E-012 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 16.12 (KowWin est)
Log Kaw used: -0.707 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.827
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0295
Biowin2 (Non-Linear Model) : 0.9984
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7614 (weeks )
Biowin4 (Primary Survey Model) : 3.9853 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.3104
Biowin6 (MITI Non-Linear Model): 0.9925
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.2688
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): 3.49E-008 Pa (2.62E-010 mm Hg)
Log Koa (Koawin est ): 16.827
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 85.9
Octanol/air (Koa) model: 1.65E+004
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 = 46.5860 E-12 cm3/molecule-sec
Half-Life = 0.230 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.755 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 : 6.278E+008 L/kg (MCI method)
Log Koc: 8.798 (MCI method)
Koc : 5.133E+009 L/kg (Kow method)
Log Koc: 9.710 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.241E-001 L/mol-sec
Kb Half-Life at pH 8: 64.648 days
Kb Half-Life at pH 7: 1.770 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.7512 days (HL = 56.4 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)
Log BAF Arnot-Gobas method (upper trophic) = -0.044 (BAF = 0.9042)
log Kow used: 16.12 (estimated)
Volatilization from Water:
Henry LC: 0.0037 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.875 hours
Half-Life from Model Lake : 235.9 hours (9.829 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 0.387 5.51 1000
Water 22.3 360 1000
Soil 77.3 720 1000
Sediment 0.000627 3.24e+003 0
Persistence Time: 520 hr