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CAS Number: 17750-35-5
SMILES : CC(=CCc1c2c(cc(c1O)C(=O))c3ccccc3N2)C
CHEM :
MOL FOR: C18 H17 N1 O2
MOL WT : 279.34
------------------------------ 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) = 5.31
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 452.53 (Adapted Stein & Brown method)
Melting Pt (deg C): 190.42 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.29E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 1.72E-007 (Modified Grain method)
Subcooled liquid VP: 6.97E-008 mm Hg (25 deg C, Mod-Grain method)
: 9.29E-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): 0.03683
log Kow used: 5.31 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.16304 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aldehydes (Mono)
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.26E-010 atm-m3/mole (4.31E-005 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: 1.287E-008 atm-m3/mole (1.304E-003 Pa-m3/mole)
VP: 1.29E-009 mm Hg (source: MPBPVP)
WS: 0.0368 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.31 (KowWin est)
Log Kaw used: -7.759 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.069
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8359
Biowin2 (Non-Linear Model) : 0.9970
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4508 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5041 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1914
Biowin6 (MITI Non-Linear Model): 0.0479
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0701
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): 9.29E-006 Pa (6.97E-008 mm Hg)
Log Koa (Koawin est ): 13.069
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.323
Octanol/air (Koa) model: 2.88
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.921
Mackay model : 0.963
Octanol/air (Koa) model: 0.996
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 214.6377 E-12 cm3/molecule-sec
Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.598 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.378 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.942 (Junge-Pankow, Mackay avg)
0.996 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1335 L/kg (MCI method)
Log Koc: 3.126 (MCI method)
Koc : 5709 L/kg (Kow method)
Log Koc: 3.757 (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 = 3.169 (BCF = 1475 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5307 days (HL = 0.2947 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.081 (BCF = 120.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.081 (BAF = 120.6)
log Kow used: 5.31 (estimated)
Volatilization from Water:
Henry LC: 4.26E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.297E+006 hours (9.571E+004 days)
Half-Life from Model Lake : 2.506E+007 hours (1.044E+006 days)
Removal In Wastewater Treatment:
Total removal: 85.36 percent
Total biodegradation: 0.73 percent
Total sludge adsorption: 84.63 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 0.0137 0.417 1000
Water 16.3 900 1000
Soil 82.4 1.8e+003 1000
Sediment 1.21 8.1e+003 0
Persistence Time: 1.19e+003 hr