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CAS Number: 8002-33-3
SMILES : O=C(CCCCCCC=CCC(CCCCCC)O)OC(COC(=O)(CCCCCCCC=CCC(O)CCCCCC))C(=O)(OCCC
CCCCC=CCC(OS(O)(=O)=O)CCCCCC)
CHEM : Castor oil, sulfated
MOL FOR: C55 H100 O12 S1
MOL WT : 985.46
------------------------------ 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) = 15.75
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 1010.70 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.06E-033 (Modified Grain method)
VP (Pa, 25 deg C) : 5.41E-031 (Modified Grain method)
Subcooled liquid VP: 2.08E-029 mm Hg (25 deg C, Mod-Grain method)
: 2.77E-027 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.456e-014
log Kow used: 15.75 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 9.8546e-007 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.70E-016 atm-m3/mole (5.77E-011 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: 8.906E-017 atm-m3/mole (9.024E-012 Pa-m3/mole)
VP: 1E-030 mm Hg (source: MPBPVP)
WS: 1.46E-014 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 15.75 (KowWin est)
Log Kaw used: -13.633 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 29.383
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.4437
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6570 (weeks-months)
Biowin4 (Primary Survey Model) : 4.1789 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8968
Biowin6 (MITI Non-Linear Model): 0.5010
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3343
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): 2.77E-027 Pa (2.08E-029 mm Hg)
Log Koa (Koawin est ): 29.383
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.08E+021
Octanol/air (Koa) model: 5.93E+016
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 = 245.3722 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 268.1722 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.523 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 28.717 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 = 0.705 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 0.458 Hrs (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: 11.228 (MCI method)
Koc : 6.987E+008 L/kg (Kow method)
Log Koc: 8.844 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.287E-001 L/mol-sec
Kb Half-Life at pH 8: 62.345 days
Kb Half-Life at pH 7: 1.707 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) = -0.0184 days (HL = 0.9585 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: 15.75 (estimated)
Volatilization from Water:
Henry LC: 5.7E-016 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.224E+012 hours (1.344E+011 days)
Half-Life from Model Lake : 3.518E+013 hours (1.466E+012 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 0.0185 0.421 1000
Water 17.7 900 1000
Soil 82.3 1.8e+003 1000
Sediment 0.0375 8.1e+003 0
Persistence Time: 1.07e+003 hr