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CAS Num: 002525-16-8
SMILES : O(C(=NCCCC1)C1)C
CHEM : 2H-Azepine, 3,4,5,6-tetrahydro-7-methoxy-
MOL FOR: C7 H13 N1 O1
MOL WT : 127.19
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 2.95
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 176.29 (Adapted Stein & Brown method)
Melting Pt (deg C): -0.04 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.16 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 154 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 287.2
log Kow used: 2.95 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3991.9 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.78E-005 atm-m3/mole (7.88E+000 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: 6.759E-004 atm-m3/mole (6.849E+001 Pa-m3/mole)
VP: 1.16 mm Hg (source: MPBPVP)
WS: 287 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.95 (KowWin est)
Log Kaw used: -2.497 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.447
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6870
Biowin2 (Non-Linear Model) : 0.7690
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9181 (weeks )
Biowin4 (Primary Survey Model) : 3.6642 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4328
Biowin6 (MITI Non-Linear Model): 0.5140
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1564
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): 140 Pa (1.05 mm Hg)
Log Koa (Koawin est ): 5.447
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.14E-008
Octanol/air (Koa) model: 6.87E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.74E-007
Mackay model : 1.71E-006
Octanol/air (Koa) model: 5.5E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 10.2384 E-12 cm3/molecule-sec
Half-Life = 1.045 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 12.536 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.24E-006 (Junge-Pankow, Mackay avg)
5.5E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 109.3 L/kg (MCI method)
Log Koc: 2.039 (MCI method)
Koc : 292.6 L/kg (Kow method)
Log Koc: 2.466 (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 = 1.611 (BCF = 40.84 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2313 days (HL = 0.5871 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.829 (BCF = 67.39)
Log BAF Arnot-Gobas method (upper trophic) = 1.829 (BAF = 67.39)
log Kow used: 2.95 (estimated)
Volatilization from Water:
Henry LC: 7.78E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 9.638 hours
Half-Life from Model Lake : 199.7 hours (8.321 days)
Removal In Wastewater Treatment:
Total removal: 8.93 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 5.05 percent
Total to Air: 3.77 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.84 25.1 1000
Water 25.7 360 1000
Soil 71.3 720 1000
Sediment 0.159 3.24e+003 0
Persistence Time: 399 hr