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CAS Number: 72584-75-9
SMILES : CC(=O)Oc1c(c2c3C(Cc4cc(c(cc42)OC)OC(=O)C)N(CCc3c1)C)OC
CHEM :
MOL FOR: C23 H25 N1 O6
MOL WT : 411.46
------------------------------ 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) = 3.10
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 491.84 (Adapted Stein & Brown method)
Melting Pt (deg C): 205.06 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.48E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 7.31E-008 (Modified Grain method)
Subcooled liquid VP: 4.41E-008 mm Hg (25 deg C, Mod-Grain method)
: 5.88E-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): 4.653
log Kow used: 3.10 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.403 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aliphatic Amines
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.08E-014 atm-m3/mole (2.11E-009 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: 6.376E-011 atm-m3/mole (6.461E-006 Pa-m3/mole)
VP: 5.48E-010 mm Hg (source: MPBPVP)
WS: 4.65 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.10 (KowWin est)
Log Kaw used: -12.070 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.170
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0679
Biowin2 (Non-Linear Model) : 0.9998
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0496 (months )
Biowin4 (Primary Survey Model) : 3.4412 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4064
Biowin6 (MITI Non-Linear Model): 0.1249
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5537
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): 5.88E-006 Pa (4.41E-008 mm Hg)
Log Koa (Koawin est ): 15.170
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.51
Octanol/air (Koa) model: 363
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.949
Mackay model : 0.976
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 146.6480 E-12 cm3/molecule-sec
Half-Life = 0.073 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.875 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.962 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3029 L/kg (MCI method)
Log Koc: 3.481 (MCI method)
Koc : 359 L/kg (Kow method)
Log Koc: 2.555 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.323E+000 L/mol-sec
Kb Half-Life at pH 8: 3.453 days
Kb Half-Life at pH 7: 34.529 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.711 (BCF = 51.36 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -3.7628 days (HL = 0.0001727 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.790 (BCF = 6.169)
Log BAF Arnot-Gobas method (upper trophic) = 0.790 (BAF = 6.169)
log Kow used: 3.10 (estimated)
Volatilization from Water:
Henry LC: 2.08E-014 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.71E+010 hours (2.379E+009 days)
Half-Life from Model Lake : 6.229E+011 hours (2.595E+010 days)
Removal In Wastewater Treatment:
Total removal: 6.64 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 6.50 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 2.76e-006 1.75 1000
Water 8.66 1.44e+003 1000
Soil 89.5 2.88e+003 1000
Sediment 1.88 1.3e+004 0
Persistence Time: 2.9e+003 hr