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CAS Number: 3121-60-6
SMILES : S(=O)(=O)(O)c1c(OC)cc(O)c(C(=O)c2c(O)cc(OC)cc2)c1
CHEM :
MOL FOR: C15 H14 O8 S1
MOL WT : 354.33
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 0.74
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 556.08 (Adapted Stein & Brown method)
Melting Pt (deg C): 238.80 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.71E-014 (Modified Grain method)
VP (Pa, 25 deg C) : 2.28E-012 (Modified Grain method)
Subcooled liquid VP: 3.49E-012 mm Hg (25 deg C, Mod-Grain method)
: 4.65E-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): 5129
log Kow used: 0.74 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols, Poly -acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.45E-017 atm-m3/mole (5.52E-012 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: 1.554E-018 atm-m3/mole (1.575E-013 Pa-m3/mole)
VP: 1.71E-014 mm Hg (source: MPBPVP)
WS: 5.13E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.74 (KowWin est)
Log Kaw used: -14.652 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.392
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8574
Biowin2 (Non-Linear Model) : 0.9432
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5324 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5695 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3587
Biowin6 (MITI Non-Linear Model): 0.1267
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0515
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): 4.65E-010 Pa (3.49E-012 mm Hg)
Log Koa (Koawin est ): 15.392
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.45E+003
Octanol/air (Koa) model: 605
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 202.0792 E-12 cm3/molecule-sec
Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.635 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)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 56.19 L/kg (MCI method)
Log Koc: 1.750 (MCI method)
Koc : 94.52 L/kg (Kow method)
Log Koc: 1.976 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.4898 days (HL = 0.003237 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.002 (BCF = 0.9962)
Log BAF Arnot-Gobas method (upper trophic) = -0.002 (BAF = 0.9962)
log Kow used: 0.74 (estimated)
Volatilization from Water:
Henry LC: 5.45E-017 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.022E+013 hours (8.426E+011 days)
Half-Life from Model Lake : 2.206E+014 hours (9.192E+012 days)
Removal In Wastewater Treatment:
Total removal: 1.87 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.78 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 0.000201 1.27 1000
Water 20.7 900 1000
Soil 79.2 1.8e+003 1000
Sediment 0.095 8.1e+003 0
Persistence Time: 1.49e+003 hr