This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 160927-88-8
SMILES : CC(=C)C(Cc1c(cc(c2c1N(c3c(C2(=O))cccc3O)C)O)OC)O
CHEM :
MOL FOR: C20 H21 N1 O5
MOL WT : 355.39
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 2.67
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 524.43 (Adapted Stein & Brown method)
Melting Pt (deg C): 224.01 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.46E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 3.28E-011 (Modified Grain method)
Subcooled liquid VP: 3.33E-011 mm Hg (25 deg C, Mod-Grain method)
: 4.44E-009 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.331
log Kow used: 2.67 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.3178 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Alcohols
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.13E-018 atm-m3/mole (3.17E-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: 4.935E-014 atm-m3/mole (5.000E-009 Pa-m3/mole)
VP: 2.46E-013 mm Hg (source: MPBPVP)
WS: 2.33 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.67 (KowWin est)
Log Kaw used: -15.893 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 18.563
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9569
Biowin2 (Non-Linear Model) : 0.7401
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2763 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2422 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1127
Biowin6 (MITI Non-Linear Model): 0.0169
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.2136
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): 4.44E-009 Pa (3.33E-011 mm Hg)
Log Koa (Koawin est ): 18.563
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 676
Octanol/air (Koa) model: 8.97E+005
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 = 263.5509 E-12 cm3/molecule-sec
Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 29.221 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
Half-Life = 0.955 Days (at 7E11 mol/cm3)
Half-Life = 22.920 Hrs
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 : 263.4 L/kg (MCI method)
Log Koc: 2.421 (MCI method)
Koc : 324.1 L/kg (Kow method)
Log Koc: 2.511 (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 = 0.589 (BCF = 3.884 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -3.1735 days (HL = 0.0006707 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.597 (BCF = 3.955)
Log BAF Arnot-Gobas method (upper trophic) = 0.597 (BAF = 3.955)
log Kow used: 2.67 (estimated)
Volatilization from Water:
Henry LC: 3.13E-018 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.526E+014 hours (1.469E+013 days)
Half-Life from Model Lake : 3.847E+015 hours (1.603E+014 days)
Removal In Wastewater Treatment:
Total removal: 3.68 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 3.58 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 9.66e-007 0.934 1000
Water 13.7 900 1000
Soil 86.1 1.8e+003 1000
Sediment 0.206 8.1e+003 0
Persistence Time: 1.74e+003 hr