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CAS Number: 68239-81-6
SMILES : Oc1cccc(c1)N(H)(H)(H)OS(=O)(=O)ON(H)(H)(H)c2cc(O)ccc2
CHEM : Phenol, 3-amino-, sulfate (2:1) (salt)
MOL FOR: C12 H16 N2 O6 S1
MOL WT : 316.33
------------------------------ 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) = 3.05
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 772.42 (Adapted Stein & Brown method)
Melting Pt (deg C): 339.85 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.28E-022 (Modified Grain method)
VP (Pa, 25 deg C) : 9.71E-020 (Modified Grain method)
Subcooled liquid VP: 2.77E-018 mm Hg (25 deg C, Mod-Grain method)
: 3.69E-016 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 93.64
log Kow used: 3.05 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 8.1067 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.32E-030 atm-m3/mole (1.33E-025 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: 3.236E-024 atm-m3/mole (3.279E-019 Pa-m3/mole)
VP: 7.28E-022 mm Hg (source: MPBPVP)
WS: 93.6 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.05 (KowWin est)
Log Kaw used: -28.268 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 31.318
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8286
Biowin2 (Non-Linear Model) : 0.5827
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6129 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4707 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.0440
Biowin6 (MITI Non-Linear Model): 0.0120
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2036
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): 3.69E-016 Pa (2.77E-018 mm Hg)
Log Koa (Koawin est ): 31.318
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.12E+009
Octanol/air (Koa) model: 5.11E+018
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 = 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)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1768 L/kg (MCI method)
Log Koc: 3.248 (MCI method)
Koc : 1159 L/kg (Kow method)
Log Koc: 3.064 (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) = -1.0818 days (HL = 0.08283 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.422 (BCF = 26.42)
Log BAF Arnot-Gobas method (upper trophic) = 1.422 (BAF = 26.42)
log Kow used: 3.05 (estimated)
Volatilization from Water:
Henry LC: 1.32E-030 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.889E+026 hours (3.287E+025 days)
Half-Life from Model Lake : 8.606E+027 hours (3.586E+026 days)
Removal In Wastewater Treatment:
Total removal: 6.14 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 6.01 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 9.25e-012 17.7 1000
Water 11.4 900 1000
Soil 87.5 1.8e+003 1000
Sediment 1.14 8.1e+003 0
Persistence Time: 1.85e+003 hr