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CAS Number: 172924-22-0
SMILES : CN12(H)CCc3cc(c(cc3C1Cc4cc(c(cc24)O)OC)O)OC
CHEM :
MOL FOR: C19 H23 N1 O4
MOL WT : 329.40
------------------------------ 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) = 1.48
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 611.57 (Adapted Stein & Brown method)
Melting Pt (deg C): 264.71 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.34E-016 (Modified Grain method)
VP (Pa, 25 deg C) : 8.46E-014 (Modified Grain method)
Subcooled liquid VP: 2.69E-013 mm Hg (25 deg C, Mod-Grain method)
: 3.59E-011 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 449.9
log Kow used: 1.48 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.3518 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.79E-026 atm-m3/mole (4.86E-021 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: 6.108E-019 atm-m3/mole (6.189E-014 Pa-m3/mole)
VP: 6.34E-016 mm Hg (source: MPBPVP)
WS: 450 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.48 (KowWin est)
Log Kaw used: -23.708 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 25.188
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1955
Biowin2 (Non-Linear Model) : 0.9970
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3181 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4691 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1745
Biowin6 (MITI Non-Linear Model): 0.0897
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0351
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): 3.59E-011 Pa (2.69E-013 mm Hg)
Log Koa (Koawin est ): 25.188
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.36E+004
Octanol/air (Koa) model: 3.78E+012
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 = 121.1653 E-12 cm3/molecule-sec
Half-Life = 0.088 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.059 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 : 7395 L/kg (MCI method)
Log Koc: 3.869 (MCI method)
Koc : 126.6 L/kg (Kow method)
Log Koc: 2.102 (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) = -2.2676 days (HL = 0.0054 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.164 (BCF = 1.459)
Log BAF Arnot-Gobas method (upper trophic) = 0.164 (BAF = 1.459)
log Kow used: 1.48 (estimated)
Volatilization from Water:
Henry LC: 4.79E-026 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.218E+022 hours (9.243E+020 days)
Half-Life from Model Lake : 2.42E+023 hours (1.008E+022 days)
Removal In Wastewater Treatment:
Total removal: 1.97 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.87 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 2.05e-012 2.12 1000
Water 10.5 900 1000
Soil 84.9 1.8e+003 1000
Sediment 4.52 8.1e+003 0
Persistence Time: 1.93e+003 hr