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CAS Number: 68239-79-2
SMILES : Oc1cc(N(OS(=O)(=O)ONc2cc(O)cc(C)c2)CC)c(C)cc1
CHEM : Phenol, 3-(ethylamino)-4-methyl-, sulfate (2:1) (salt)
MOL FOR: C16 H20 N2 O6 S1
MOL WT : 368.41
------------------------------ 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) = 3.74
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 526.01 (Adapted Stein & Brown method)
Melting Pt (deg C): 224.75 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.19E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 9.59E-011 (Modified Grain method)
Subcooled liquid VP: 9.94E-011 mm Hg (25 deg C, Mod-Grain method)
: 1.32E-008 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3.043
log Kow used: 3.74 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.029378 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aliphatic Amines
Phenols, Poly
Phenol Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.87E-018 atm-m3/mole (1.90E-013 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: 1.145E-013 atm-m3/mole (1.161E-008 Pa-m3/mole)
VP: 7.19E-013 mm Hg (source: MPBPVP)
WS: 3.04 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.74 (KowWin est)
Log Kaw used: -16.117 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 19.857
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9131
Biowin2 (Non-Linear Model) : 0.6789
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3481 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2585 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.0734
Biowin6 (MITI Non-Linear Model): 0.0047
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3722
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): 1.33E-008 Pa (9.94E-011 mm Hg)
Log Koa (Koawin est ): 19.857
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 226
Octanol/air (Koa) model: 1.77E+007
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 = 209.4055 E-12 cm3/molecule-sec
Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.613 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 : 8887 L/kg (MCI method)
Log Koc: 3.949 (MCI method)
Koc : 2654 L/kg (Kow method)
Log Koc: 3.424 (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 = 2.137 (BCF = 137.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0828 days (HL = 0.08264 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.527 (BCF = 33.64)
Log BAF Arnot-Gobas method (upper trophic) = 1.527 (BAF = 33.64)
log Kow used: 3.74 (estimated)
Volatilization from Water:
Henry LC: 1.87E-018 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.009E+014 hours (2.504E+013 days)
Half-Life from Model Lake : 6.556E+015 hours (2.732E+014 days)
Removal In Wastewater Treatment:
Total removal: 19.74 percent
Total biodegradation: 0.24 percent
Total sludge adsorption: 19.50 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 1.74e-007 1.23 1000
Water 10.4 900 1000
Soil 84.3 1.8e+003 1000
Sediment 5.35 8.1e+003 0
Persistence Time: 1.95e+003 hr