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: 219315-98-7
SMILES : CCCCCCCCC=CCCCCCCCC(=O)OCC(NCCS(=O)(=O)O)(COC(=O)CCCCCCCC=CCCCCCCCC)C
OC(=O)CCCCCCCC=CCCCCCCCC
CHEM :
MOL FOR: C60 H111 N1 O9 S1
MOL WT : 1022.62
------------------------------ EPI SUMMARY (v4.11) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 20.62
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 1015.33 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.45E-031 (Modified Grain method)
VP (Pa, 25 deg C) : 7.26E-029 (Modified Grain method)
Subcooled liquid VP: 2.79E-027 mm Hg (25 deg C, Mod-Grain method)
: 3.72E-025 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 5.793e-018
log Kow used: 20.62 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.0226e-006 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aliphatic Amines-acid
Esters-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.54E-014 atm-m3/mole (6.63E-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: 2.323E+002 atm-m3/mole (2.353E+007 Pa-m3/mole)
VP: 1E-015 mm Hg (source: MPBPVP)
WS: 5.79E-018 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 20.62 (KowWin est)
Log Kaw used: -11.573 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 32.193
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1868
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2599 (weeks-months)
Biowin4 (Primary Survey Model) : 3.9334 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.1629
Biowin6 (MITI Non-Linear Model): 0.7053
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7832
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 3.72E-025 Pa (2.79E-027 mm Hg)
Log Koa (Koawin est ): 32.193
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.06E+018
Octanol/air (Koa) model: 3.83E+019
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 = 303.9883 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 326.7882 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 25.334 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 23.566 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 39.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 60.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 42.314 Min (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 27.504 Min (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
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 : 1E+010 L/kg (MCI method)
Log Koc: 13.602 (MCI method)
Koc : 1.432E+012 L/kg (Kow method)
Log Koc: 12.156 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.826E-002 L/mol-sec
Kb Half-Life at pH 8: 283.832 days
Kb Half-Life at pH 7: 7.771 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.850 (BCF = 70.79 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 2.5711 days (HL = 372.5 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.893)
log Kow used: 20.62 (estimated)
Volatilization from Water:
Henry LC: 6.54E-014 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.863E+010 hours (1.193E+009 days)
Half-Life from Model Lake : 3.123E+011 hours (1.301E+010 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 0.0169 0.384 1000
Water 17.7 900 1000
Soil 82.3 1.8e+003 1000
Sediment 5.07e-007 8.1e+003 0
Persistence Time: 1.07e+003 hr