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CAS Number: 688046-61-9
SMILES : COc2ncc(CL)c(C)c2C(=O)c1c(C)cc(OC)c(OC)c1OC
CHEM : (5-chloro-2-methoxy-4-methylpyridin-3-yl)-(2,3,4-trimethoxy-6-methylp
henyl)methanone
MOL FOR: C18 H20 CL1 N1 O5
MOL WT : 365.82
------------------------------ EPI SUMMARY (v4.10) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 3.74
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 446.86 (Adapted Stein & Brown method)
Melting Pt (deg C): 187.78 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.16E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 1.55E-006 (Modified Grain method)
Subcooled liquid VP: 5.88E-007 mm Hg (25 deg C, Mod-Grain method)
: 7.84E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3.15
log Kow used: 3.74 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 44.526 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Halopyrdines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.56E-013 atm-m3/mole (2.60E-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: 1.773E-009 atm-m3/mole (1.796E-004 Pa-m3/mole)
VP: 1.16E-008 mm Hg (source: MPBPVP)
WS: 3.15 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.74 (KowWin est)
Log Kaw used: -10.980 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.720
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8802
Biowin2 (Non-Linear Model) : 0.9793
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.5653 (recalcitrant)
Biowin4 (Primary Survey Model) : 3.2851 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5962
Biowin6 (MITI Non-Linear Model): 0.1601
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1424
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): 7.84E-005 Pa (5.88E-007 mm Hg)
Log Koa (Koawin est ): 14.720
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0383
Octanol/air (Koa) model: 129
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.58
Mackay model : 0.754
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 203.5904 E-12 cm3/molecule-sec
Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.630 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.667 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.023E+004 L/kg (MCI method)
Log Koc: 4.010 (MCI method)
Koc : 3003 L/kg (Kow method)
Log Koc: 3.478 (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 = 1.553 (BCF = 35.69 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0390 days (HL = 0.09142 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.567 (BCF = 36.91)
Log BAF Arnot-Gobas method (upper trophic) = 1.567 (BAF = 36.91)
log Kow used: 3.74 (estimated)
Volatilization from Water:
Henry LC: 2.56E-013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.374E+009 hours (1.823E+008 days)
Half-Life from Model Lake : 4.772E+010 hours (1.988E+009 days)
Removal In Wastewater Treatment:
Total removal: 19.74 percent
Total biodegradation: 0.24 percent
Total sludge adsorption: 19.50 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 1.2e-006 1.26 1000
Water 3.68 4.32e+003 1000
Soil 92 8.64e+003 1000
Sediment 4.36 3.89e+004 0
Persistence Time: 8.47e+003 hr