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CAS Number: 23579-92-2
SMILES : COCc1ccccn1
CHEM : 2-(methoxymethyl)pyridine
MOL FOR: C7 H9 N1 O1
MOL WT : 123.16
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 0.59
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 180.64 (Adapted Stein & Brown method)
Melting Pt (deg C): 3.75 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.936 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 125 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 6.154e+005
log Kow used: 0.59 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.2821e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.11E-008 atm-m3/mole (9.23E-003 Pa-m3/mole)
Group Method: 9.30E-009 atm-m3/mole (9.42E-004 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 2.465E-007 atm-m3/mole (2.497E-002 Pa-m3/mole)
VP: 0.936 mm Hg (source: MPBPVP)
WS: 6.15E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.59 (KowWin est)
Log Kaw used: -5.429 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.019
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1870
Biowin2 (Non-Linear Model) : 0.0217
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7042 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6416 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2913
Biowin6 (MITI Non-Linear Model): 0.2277
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7513
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): 113 Pa (0.851 mm Hg)
Log Koa (Koawin est ): 6.019
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.64E-008
Octanol/air (Koa) model: 2.56E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 9.55E-007
Mackay model : 2.12E-006
Octanol/air (Koa) model: 2.05E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 7.4464 E-12 cm3/molecule-sec
Half-Life = 1.436 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 17.237 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.54E-006 (Junge-Pankow, Mackay avg)
2.05E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 53.76 L/kg (MCI method)
Log Koc: 1.730 (MCI method)
Koc : 21.74 L/kg (Kow method)
Log Koc: 1.337 (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 v3.00):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.6239 days (HL = 0.02377 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.038 (BCF = 1.09)
Log BAF Arnot-Gobas method (upper trophic) = 0.038 (BAF = 1.09)
log Kow used: 0.59 (estimated)
Volatilization from Water:
Henry LC: 9.3E-009 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 6.987E+004 hours (2911 days)
Half-Life from Model Lake : 7.623E+005 hours (3.176E+004 days)
Removal In Wastewater Treatment:
Total removal: 1.86 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.77 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 0.0805 34.5 1000
Water 21.5 900 1000
Soil 78.4 1.8e+003 1000
Sediment 0.096 8.1e+003 0
Persistence Time: 1.42e+003 hr