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: 8007-40-7
SMILES : O(CC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCCCCCC)C(=O)CCCC
CCCC=CCC=CCCCCC
CHEM : Oils, mustard
MOL FOR: C61 H110 O6
MOL WT : 939.55
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 25.04
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 879.23 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.16E-022 (Modified Grain method)
VP (Pa, 25 deg C) : 5.55E-020 (Modified Grain method)
Subcooled liquid VP: 2.13E-018 mm Hg (25 deg C, Mod-Grain method)
: 2.85E-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): 3.505e-022
log Kow used: 25.04 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 9.3955e-007 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.62E-003 atm-m3/mole (2.66E+002 Pa-m3/mole)
Group Method: 1.54E-005 atm-m3/mole (1.56E+000 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: 3.527E+006 atm-m3/mole (3.574E+011 Pa-m3/mole)
VP: 1E-015 mm Hg (source: MPBPVP)
WS: 3.5E-022 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 25.04 (KowWin est)
Log Kaw used: -0.970 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 26.010
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1481
Biowin2 (Non-Linear Model) : 0.9994
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4385 (weeks-months)
Biowin4 (Primary Survey Model) : 3.9863 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.2214
Biowin6 (MITI Non-Linear Model): 0.9361
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6012
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): 2.84E-016 Pa (2.13E-018 mm Hg)
Log Koa (Koawin est ): 26.010
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.06E+010
Octanol/air (Koa) model: 2.51E+013
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 = 290.6204 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 321.0204 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 26.499 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 23.989 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 52.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 80.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 31.735 Min (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 20.628 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: 15.223 (MCI method)
Koc : 4.408E+014 L/kg (Kow method)
Log Koc: 14.644 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.455E-001 L/mol-sec
Kb Half-Life at pH 8: 55.135 days
Kb Half-Life at pH 7: 1.510 years
(Total Kb applies only to esters, carbmates, alkyl halides)
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) = 4.0178 days (HL = 1.042e+004 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: 25.04 (estimated)
Volatilization from Water:
Henry LC: 1.54E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 119.7 hours (4.986 days)
Half-Life from Model Lake : 1562 hours (65.1 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 0.0147 0.331 1000
Water 17.7 900 1000
Soil 82.3 1.8e+003 1000
Sediment 1.93e-011 8.1e+003 0
Persistence Time: 1.07e+003 hr