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CAS Number: 2842-44-6
SMILES : OCCN(C)c1ccc(C)cc1
CHEM :
MOL FOR: C10 H15 N1 O1
MOL WT : 165.24
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 1.74
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 276.57 (Adapted Stein & Brown method)
Melting Pt (deg C): 54.68 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000319 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0425 (Modified Grain method)
Subcooled liquid VP: 0.000599 mm Hg (25 deg C, Mod-Grain method)
: 0.0799 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2097
log Kow used: 1.74 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 38446 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.59E-009 atm-m3/mole (4.65E-004 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: 3.307E-008 atm-m3/mole (3.351E-003 Pa-m3/mole)
VP: 0.000319 mm Hg (source: MPBPVP)
WS: 2.1E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.74 (KowWin est)
Log Kaw used: -6.727 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.467
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6770
Biowin2 (Non-Linear Model) : 0.5335
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6643 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3823 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4704
Biowin6 (MITI Non-Linear Model): 0.3980
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.8871
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): 0.0799 Pa (0.000599 mm Hg)
Log Koa (Koawin est ): 8.467
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.76E-005
Octanol/air (Koa) model: 7.19E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00135
Mackay model : 0.003
Octanol/air (Koa) model: 0.00572
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 195.9010 E-12 cm3/molecule-sec
Half-Life = 0.055 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.655 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00218 (Junge-Pankow, Mackay avg)
0.00572 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 21.1 L/kg (MCI method)
Log Koc: 1.324 (MCI method)
Koc : 25.76 L/kg (Kow method)
Log Koc: 1.411 (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 = 0.562 (BCF = 3.649 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.2470 days (HL = 0.05662 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.645 (BCF = 4.412)
Log BAF Arnot-Gobas method (upper trophic) = 0.645 (BAF = 4.412)
log Kow used: 1.74 (estimated)
Volatilization from Water:
Henry LC: 4.59E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.64E+005 hours (6832 days)
Half-Life from Model Lake : 1.789E+006 hours (7.454E+004 days)
Removal In Wastewater Treatment:
Total removal: 2.07 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.97 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 0.031 1.31 1000
Water 31.5 900 1000
Soil 68.4 1.8e+003 1000
Sediment 0.0917 8.1e+003 0
Persistence Time: 1.01e+003 hr