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CAS Num: 038621-44-2
SMILES : O=S(=O)(O)OCCCCCCCCC=CCCCCCCCC(=O)OCCCC
CHEM : 9-Octadecenoic acid, (sulfooxy)-, 1-butyl ester
MOL FOR: C22 H42 O6 S1
MOL WT : 434.64
------------------------------ 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) = 5.68
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 533.62 (Adapted Stein & Brown method)
Melting Pt (deg C): 225.30 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.24E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 1.65E-011 (Modified Grain method)
Subcooled liquid VP: 1.73E-011 mm Hg (25 deg C, Mod-Grain method)
: 2.31E-009 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.02645
log Kow used: 5.68 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7.4194 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.71E-009 atm-m3/mole (3.76E-004 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: 2.681E-012 atm-m3/mole (2.717E-007 Pa-m3/mole)
VP: 1.24E-013 mm Hg (source: MPBPVP)
WS: 0.0265 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.68 (KowWin est)
Log Kaw used: -6.819 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.499
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8232
Biowin2 (Non-Linear Model) : 0.9405
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6772 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7187 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6651
Biowin6 (MITI Non-Linear Model): 0.5577
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9314
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): 2.31E-009 Pa (1.73E-011 mm Hg)
Log Koa (Koawin est ): 12.499
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.3E+003
Octanol/air (Koa) model: 0.774
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.984
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 80.1087 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 87.7087 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.602 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.463 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.375 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)
0.984 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.902E+005 L/kg (MCI method)
Log Koc: 5.279 (MCI method)
Koc : 1.455E+004 L/kg (Kow method)
Log Koc: 4.163 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.417E-002 L/mol-sec
Kb Half-Life at pH 8: 331.881 days
Kb Half-Life at pH 7: 9.086 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.850 (BCF = 70.79 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7553 days (HL = 0.1757 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.838 (BCF = 68.85)
Log BAF Arnot-Gobas method (upper trophic) = 1.838 (BAF = 68.9)
log Kow used: 5.68 (estimated)
Volatilization from Water:
Henry LC: 3.71E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.29E+005 hours (1.371E+004 days)
Half-Life from Model Lake : 3.589E+006 hours (1.496E+005 days)
Removal In Wastewater Treatment:
Total removal: 90.17 percent
Total biodegradation: 0.76 percent
Total sludge adsorption: 89.41 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 0.027 1.27 1000
Water 5.91 900 1000
Soil 42.8 1.8e+003 1000
Sediment 51.2 8.1e+003 0
Persistence Time: 2.11e+003 hr