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CAS Number: 108715-62-4
SMILES : c1ccc(cc1)COCCCc2ccccn2
CHEM :
MOL FOR: C15 H17 N1 O1
MOL WT : 227.31
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 3.28
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 334.13 (Adapted Stein & Brown method)
Melting Pt (deg C): 98.38 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.06E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00808 (Modified Grain method)
Subcooled liquid VP: 0.000313 mm Hg (25 deg C, Mod-Grain method)
: 0.0417 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 999.7
log Kow used: 3.28 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 359.09 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.30E-008 atm-m3/mole (1.31E-003 Pa-m3/mole)
Group Method: 3.70E-010 atm-m3/mole (3.75E-005 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: 1.813E-008 atm-m3/mole (1.837E-003 Pa-m3/mole)
VP: 6.06E-005 mm Hg (source: MPBPVP)
WS: 1E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.28 (KowWin est)
Log Kaw used: -6.275 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.555
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3202
Biowin2 (Non-Linear Model) : 0.0516
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4212 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4277 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0653
Biowin6 (MITI Non-Linear Model): 0.0515
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5021
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): 0.0417 Pa (0.000313 mm Hg)
Log Koa (Koawin est ): 9.555
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.19E-005
Octanol/air (Koa) model: 0.000881
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00259
Mackay model : 0.00572
Octanol/air (Koa) model: 0.0658
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 23.6394 E-12 cm3/molecule-sec
Half-Life = 0.452 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.430 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00415 (Junge-Pankow, Mackay avg)
0.0658 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 6682 L/kg (MCI method)
Log Koc: 3.825 (MCI method)
Koc : 668.6 L/kg (Kow method)
Log Koc: 2.825 (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 = 1.829 (BCF = 67.41 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1185 days (HL = 0.07612 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.442 (BCF = 27.7)
Log BAF Arnot-Gobas method (upper trophic) = 1.442 (BAF = 27.7)
log Kow used: 3.28 (estimated)
Volatilization from Water:
Henry LC: 3.7E-010 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.386E+006 hours (9.941E+004 days)
Half-Life from Model Lake : 2.603E+007 hours (1.084E+006 days)
Removal In Wastewater Treatment:
Total removal: 8.91 percent
Total biodegradation: 0.15 percent
Total sludge adsorption: 8.76 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 0.00262 10.9 1000
Water 10.7 900 1000
Soil 85.2 1.8e+003 1000
Sediment 4.13 8.1e+003 0
Persistence Time: 1.91e+003 hr