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CAS Number: 80151-84-4
SMILES : COc1c(cc2CCNC3c2c1c4cc5c(cc4C3)OCO5)O
CHEM :
MOL FOR: C18 H17 N1 O4
MOL WT : 311.34
------------------------------ 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) = 2.94
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 472.59 (Adapted Stein & Brown method)
Melting Pt (deg C): 199.80 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.86E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 3.81E-008 (Modified Grain method)
Subcooled liquid VP: 2E-008 mm Hg (25 deg C, Mod-Grain method)
: 2.66E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 25.83
log Kow used: 2.94 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 22.079 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aliphatic Amines
Phenols
Benzodioxoles
Phenol Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.75E-016 atm-m3/mole (1.77E-011 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: 4.536E-012 atm-m3/mole (4.596E-007 Pa-m3/mole)
VP: 2.86E-010 mm Hg (source: MPBPVP)
WS: 25.8 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.94 (KowWin est)
Log Kaw used: -14.145 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.085
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.3740
Biowin2 (Non-Linear Model) : 0.9998
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2679 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5758 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4125
Biowin6 (MITI Non-Linear Model): 0.1940
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8118
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): 2.67E-006 Pa (2E-008 mm Hg)
Log Koa (Koawin est ): 17.085
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.13
Octanol/air (Koa) model: 2.99E+004
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.976
Mackay model : 0.989
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 290.4547 E-12 cm3/molecule-sec
Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 26.514 Min
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.982 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3.877E+004 L/kg (MCI method)
Log Koc: 4.589 (MCI method)
Koc : 611.5 L/kg (Kow method)
Log Koc: 2.786 (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 = 1.605 (BCF = 40.28 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.8382 days (HL = 0.001452 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.634 (BCF = 4.307)
Log BAF Arnot-Gobas method (upper trophic) = 0.634 (BAF = 4.307)
log Kow used: 2.94 (estimated)
Volatilization from Water:
Henry LC: 1.75E-016 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.903E+012 hours (2.46E+011 days)
Half-Life from Model Lake : 6.44E+013 hours (2.683E+012 days)
Removal In Wastewater Treatment:
Total removal: 5.21 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 5.09 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 6.41e-008 0.884 1000
Water 8.24 900 1000
Soil 73.8 1.8e+003 1000
Sediment 18 8.1e+003 0
Persistence Time: 2.23e+003 hr