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CAS Number: 1847-55-8
SMILES : S(=O)(=O)(O([Na]))OCCCCCCCCC=CCCCCCCCC
CHEM : 9-Octadecen-1-ol, hydrogen sulfate, sodium salt, (Z)-
MOL FOR: C18 H35 O4 S1 Na1
MOL WT : 370.53
------------------------------ 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) = 4.42
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 661.72 (Adapted Stein & Brown method)
Melting Pt (deg C): 288.14 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.11E-015 (Modified Grain method)
VP (Pa, 25 deg C) : 2.81E-013 (Modified Grain method)
Subcooled liquid VP: 1.75E-012 mm Hg (25 deg C, Mod-Grain method)
: 2.33E-010 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.7759
log Kow used: 4.42 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.3408e-005 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.87E-007 atm-m3/mole (8.99E-002 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: 1.326E-015 atm-m3/mole (1.343E-010 Pa-m3/mole)
VP: 2.11E-015 mm Hg (source: MPBPVP)
WS: 0.776 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.42 (KowWin est)
Log Kaw used: -4.441 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.861
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6900
Biowin2 (Non-Linear Model) : 0.4758
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7273 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6139 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4292
Biowin6 (MITI Non-Linear Model): 0.2655
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6816
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): 2.33E-010 Pa (1.75E-012 mm Hg)
Log Koa (Koawin est ): 8.861
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.29E+004
Octanol/air (Koa) model: 0.000178
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.0141
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 76.3615 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 83.9614 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.681 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.529 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)
0.0141 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.169E+005 L/kg (MCI method)
Log Koc: 5.068 (MCI method)
Koc : 3399 L/kg (Kow method)
Log Koc: 3.531 (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) = -0.0636 days (HL = 0.8637 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.540 (BCF = 347)
Log BAF Arnot-Gobas method (upper trophic) = 2.543 (BAF = 349)
log Kow used: 5.15 (estimated)
Volatilization from Water:
Henry LC: 8.87E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1273 hours (53.02 days)
Half-Life from Model Lake : 1.404E+004 hours (585.2 days)
Removal In Wastewater Treatment:
Total removal: 51.78 percent
Total biodegradation: 0.49 percent
Total sludge adsorption: 51.26 percent
Total to Air: 0.02 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0311 1.3 1000
Water 7.45 900 1000
Soil 48.4 1.8e+003 1000
Sediment 44.1 8.1e+003 0
Persistence Time: 1.87e+003 hr