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CAS Number: 127-82-2
SMILES : c1cc(O)ccc1S(=O)(=O)O[Zn]OS(=O)(=O)c2ccc(O)cc2
CHEM : Zinc Phenol sulfonate
MOL FOR: C12 H10 O8 S2 Zn1
MOL WT : 411.72
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 1.37
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 648.61 (Adapted Stein & Brown method)
Melting Pt (deg C): 282.02 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.85E-017 (Modified Grain method)
VP (Pa, 25 deg C) : 3.81E-015 (Modified Grain method)
Subcooled liquid VP: 1.99E-014 mm Hg (25 deg C, Mod-Grain method)
: 2.65E-012 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 670.2
log Kow used: 1.37 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 160.5 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols, Poly
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: 2.304E-020 atm-m3/mole (2.334E-015 Pa-m3/mole)
VP: 2.85E-017 mm Hg (source: MPBPVP)
WS: 670 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) : 0.7832
Biowin2 (Non-Linear Model) : 0.2649
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4021 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3331 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.3185
Biowin6 (MITI Non-Linear Model): 0.0006
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2341
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): 2.65E-012 Pa (1.99E-014 mm Hg)
Log Koa (): not available
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.13E+006
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 = 14.5305 E-12 cm3/molecule-sec
Half-Life = 0.736 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 8.833 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
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 : 2461 L/kg (MCI method)
Log Koc: 3.391 (MCI method)
Koc : 218.5 L/kg (Kow method)
Log Koc: 2.339 (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) = -1.8427 days (HL = 0.01436 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.226 (BCF = 1.684)
Log BAF Arnot-Gobas method (upper trophic) = 0.226 (BAF = 1.684)
log Kow used: 1.37 (estimated)
Volatilization from Water:
Henry LC: 2.3E-020 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 5.157E+016 hours (2.149E+015 days)
Half-Life from Model Lake : 5.626E+017 hours (2.344E+016 days)
Removal In Wastewater Treatment:
Total removal: 1.94 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.85 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 1.53e-005 17.7 1000
Water 11.2 900 1000
Soil 87.2 1.8e+003 1000
Sediment 1.57 8.1e+003 0
Persistence Time: 1.87e+003 hr