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CAS Number: 150050-14-9
SMILES : CC1(C=Cc2c3c(c(cc2O1)O)C(=O)c4c(N3C)cncc4)C
CHEM :
MOL FOR: C18 H16 N2 O3
MOL WT : 308.34
------------------------------ 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) = 2.65
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 455.87 (Adapted Stein & Brown method)
Melting Pt (deg C): 191.99 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 1.34E-007 (Modified Grain method)
Subcooled liquid VP: 5.66E-008 mm Hg (25 deg C, Mod-Grain method)
: 7.55E-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): 4.624
log Kow used: 2.65 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.066651 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.68E-013 atm-m3/mole (1.70E-008 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: 8.774E-011 atm-m3/mole (8.890E-006 Pa-m3/mole)
VP: 1E-009 mm Hg (source: MPBPVP)
WS: 4.62 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.65 (KowWin est)
Log Kaw used: -11.163 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.813
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3115
Biowin2 (Non-Linear Model) : 0.0141
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.8125 (months )
Biowin4 (Primary Survey Model) : 3.0373 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1678
Biowin6 (MITI Non-Linear Model): 0.0174
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.8326
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): 7.55E-006 Pa (5.66E-008 mm Hg)
Log Koa (Koawin est ): 13.813
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.398
Octanol/air (Koa) model: 16
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.935
Mackay model : 0.97
Octanol/air (Koa) model: 0.999
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 258.7568 E-12 cm3/molecule-sec
Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 29.762 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec
Half-Life = 0.546 Days (at 7E11 mol/cm3)
Half-Life = 13.097 Hrs
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.952 (Junge-Pankow, Mackay avg)
0.999 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 639.1 L/kg (MCI method)
Log Koc: 2.806 (MCI method)
Koc : 833 L/kg (Kow method)
Log Koc: 2.921 (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 = 0.832 (BCF = 6.793 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -3.2405 days (HL = 0.0005748 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.594 (BCF = 3.924)
Log BAF Arnot-Gobas method (upper trophic) = 0.594 (BAF = 3.924)
log Kow used: 2.65 (estimated)
Volatilization from Water:
Henry LC: 1.68E-013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.12E+009 hours (2.55E+008 days)
Half-Life from Model Lake : 6.676E+010 hours (2.782E+009 days)
Removal In Wastewater Treatment:
Total removal: 3.60 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 3.50 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 1.75e-005 0.922 1000
Water 9.95 1.44e+003 1000
Soil 89.7 2.88e+003 1000
Sediment 0.397 1.3e+004 0
Persistence Time: 2.75e+003 hr