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CAS Num: 068411-30-3
SMILES : [Na]OS(=O)(=O)c1cc(ccc1)CCCCCCCCCC
CHEM : ALKYLBENZENESULFONIC ACID, SODIUM SALT C10-C13
MOL FOR: C16 H25 O3 S1 Na1
MOL WT : 320.43
------------------------------ 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) = 2.02
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 637.41 (Adapted Stein & Brown method)
Melting Pt (deg C): 276.79 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.28E-014 (Modified Grain method)
VP (Pa, 25 deg C) : 1.71E-012 (Modified Grain method)
Subcooled liquid VP: 7.7E-012 mm Hg (25 deg C, Mod-Grain method)
: 1.03E-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): 177
log Kow used: 2.02 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0028805 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.57E-008 atm-m3/mole (3.62E-003 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: 3.049E-017 atm-m3/mole (3.089E-012 Pa-m3/mole)
VP: 1.28E-014 mm Hg (source: MPBPVP)
WS: 177 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.02 (KowWin est)
Log Kaw used: -5.836 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.856
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5448
Biowin2 (Non-Linear Model) : 0.5407
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9053 (weeks )
Biowin4 (Primary Survey Model) : 3.6393 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2193
Biowin6 (MITI Non-Linear Model): 0.1679
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2336
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): 1.03E-009 Pa (7.7E-012 mm Hg)
Log Koa (Koawin est ): 7.856
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.92E+003
Octanol/air (Koa) model: 1.76E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.00141
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 13.3921 E-12 cm3/molecule-sec
Half-Life = 0.799 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 9.584 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
0.00141 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3728 L/kg (MCI method)
Log Koc: 3.571 (MCI method)
Koc : 110.3 L/kg (Kow method)
Log Koc: 2.042 (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 v3.00):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1570 days (HL = 0.6966 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.310 (BCF = 204.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.310 (BAF = 204.3)
log Kow used: 3.80 (estimated)
Volatilization from Water:
Henry LC: 3.57E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.936E+004 hours (1223 days)
Half-Life from Model Lake : 3.204E+005 hours (1.335E+004 days)
Removal In Wastewater Treatment:
Total removal: 2.27 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.17 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 0.726 19.2 1000
Water 19.5 360 1000
Soil 77.5 720 1000
Sediment 2.27 3.24e+003 0
Persistence Time: 604 hr