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CAS Number: 59303-12-7
SMILES : Cc1nc(ccc1)COC
CHEM : 2-(methoxymethyl)-6-methylpyridine
MOL FOR: C8 H11 N1 O1
MOL WT : 137.18
------------------------------ 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) = 1.13
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 200.95 (Adapted Stein & Brown method)
Melting Pt (deg C): 21.57 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.344 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 45.9 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.847e+005
log Kow used: 1.13 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.0873e+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 : 1.01E-007 atm-m3/mole (1.02E-002 Pa-m3/mole)
Group Method: 1.28E-008 atm-m3/mole (1.30E-003 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: 3.362E-007 atm-m3/mole (3.406E-002 Pa-m3/mole)
VP: 0.344 mm Hg (source: MPBPVP)
WS: 1.85E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.13 (KowWin est)
Log Kaw used: -5.384 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.514
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2350
Biowin2 (Non-Linear Model) : 0.0314
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5983 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5528 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2828
Biowin6 (MITI Non-Linear Model): 0.1917
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4749
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): 42 Pa (0.315 mm Hg)
Log Koa (Koawin est ): 6.514
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.14E-008
Octanol/air (Koa) model: 8.02E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.58E-006
Mackay model : 5.71E-006
Octanol/air (Koa) model: 6.41E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 9.0632 E-12 cm3/molecule-sec
Half-Life = 1.180 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 14.162 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
4.15E-006 (Junge-Pankow, Mackay avg)
6.41E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 86.26 L/kg (MCI method)
Log Koc: 1.936 (MCI method)
Koc : 43.24 L/kg (Kow method)
Log Koc: 1.636 (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 = 0.415 (BCF = 2.6 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.6672 days (HL = 0.02152 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.182 (BCF = 1.52)
Log BAF Arnot-Gobas method (upper trophic) = 0.182 (BAF = 1.52)
log Kow used: 1.13 (estimated)
Volatilization from Water:
Henry LC: 1.28E-008 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 5.357E+004 hours (2232 days)
Half-Life from Model Lake : 5.845E+005 hours (2.436E+004 days)
Removal In Wastewater Treatment:
Total removal: 1.90 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.81 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 0.1 28.3 1000
Water 18.7 900 1000
Soil 81.1 1.8e+003 1000
Sediment 0.113 8.1e+003 0
Persistence Time: 1.48e+003 hr