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CAS Number: 27177-77-1
SMILES : O=S(=O)(c1ccc(cc1)CCCCCCCCCCCC)O(K)
CHEM : Benzenesulfonic acid, dodecyl-, potassium salt
MOL FOR: C18 H29 O3 S1 K1
MOL WT : 364.59
------------------------------ 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) = 3.00
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 660.62 (Adapted Stein & Brown method)
Melting Pt (deg C): 287.63 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.29E-015 (Modified Grain method)
VP (Pa, 25 deg C) : 3.05E-013 (Modified Grain method)
Subcooled liquid VP: 1.87E-012 mm Hg (25 deg C, Mod-Grain method)
: 2.5E-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): 13.93
log Kow used: 3.00 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.00027638 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 : Incomplete
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: 7.886E-017 atm-m3/mole (7.991E-012 Pa-m3/mole)
VP: 2.29E-015 mm Hg (source: MPBPVP)
WS: 13.9 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Can Not Estimate (can not calculate HenryLC)
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5314
Biowin2 (Non-Linear Model) : 0.4415
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8434 (weeks )
Biowin4 (Primary Survey Model) : 3.5988 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2347
Biowin6 (MITI Non-Linear Model): 0.1749
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1817
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): 2.49E-010 Pa (1.87E-012 mm Hg)
Log Koa (): not available
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.2E+004
Octanol/air (Koa) model: not available
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: not available
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 16.2182 E-12 cm3/molecule-sec
Half-Life = 0.660 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.914 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
not available (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.238E+004 L/kg (MCI method)
Log Koc: 4.093 (MCI method)
Koc : 384.1 L/kg (Kow method)
Log Koc: 2.584 (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) = 0.1213 days (HL = 1.322 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.704 (BCF = 506)
Log BAF Arnot-Gobas method (upper trophic) = 2.707 (BAF = 508.9)
log Kow used: 4.78 (estimated)
Volatilization from Water:
Henry LC: 7.89E-017 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 1.418E+013 hours (5.906E+011 days)
Half-Life from Model Lake : 1.546E+014 hours (6.443E+012 days)
Removal In Wastewater Treatment:
Total removal: 5.69 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 5.57 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 0.00129 15.8 1000
Water 14.8 360 1000
Soil 79.8 720 1000
Sediment 5.43 3.24e+003 0
Persistence Time: 824 hr