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CAS Number: 68170-59-2
SMILES : S(=O)(=O)(O)OC(CCCCCCCCC)CCCCCCCC(=O)O
CHEM : Octadecanoic acid, 9(or 10)-(sulfooxy)-
MOL FOR: C18 H36 O6 S1
MOL WT : 380.54
------------------------------ EPI SUMMARY (v4.11) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 4.06
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 521.30 (Adapted Stein & Brown method)
Melting Pt (deg C): 222.55 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.2E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 4.26E-011 (Modified Grain method)
Subcooled liquid VP: 4.16E-011 mm Hg (25 deg C, Mod-Grain method)
: 5.54E-009 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3.431
log Kow used: 4.06 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1696 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.63E-012 atm-m3/mole (5.70E-007 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: 4.670E-014 atm-m3/mole (4.732E-009 Pa-m3/mole)
VP: 3.2E-013 mm Hg (source: MPBPVP)
WS: 3.43 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.06 (KowWin est)
Log Kaw used: -9.638 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.698
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7475
Biowin2 (Non-Linear Model) : 0.5229
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0212 (weeks )
Biowin4 (Primary Survey Model) : 3.9533 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4522
Biowin6 (MITI Non-Linear Model): 0.2762
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8496
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): 5.55E-009 Pa (4.16E-011 mm Hg)
Log Koa (Koawin est ): 13.698
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 541
Octanol/air (Koa) model: 12.2
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.999
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 23.2619 E-12 cm3/molecule-sec
Half-Life = 0.460 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.518 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
0.999 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 7136 L/kg (MCI method)
Log Koc: 3.853 (MCI method)
Koc : 365.5 L/kg (Kow method)
Log Koc: 2.563 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
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) = -0.4346 days (HL = 0.3676 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.141 (BCF = 138.3)
Log BAF Arnot-Gobas method (upper trophic) = 2.141 (BAF = 138.3)
log Kow used: 4.06 (estimated)
Volatilization from Water:
Henry LC: 5.63E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.029E+008 hours (8.453E+006 days)
Half-Life from Model Lake : 2.213E+009 hours (9.221E+007 days)
Removal In Wastewater Treatment:
Total removal: 32.88 percent
Total biodegradation: 0.34 percent
Total sludge adsorption: 32.54 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 0.471 11 1000
Water 19.2 360 1000
Soil 76.2 720 1000
Sediment 4.14 3.24e+003 0
Persistence Time: 607 hr