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CAS Number: 55837-25-7
SMILES : N1(CCCC(=O)c2c(OC)cc(OC)cc2OC)CCCC1
CHEM :
MOL FOR: C17 H25 N1 O4
MOL WT : 307.39
------------------------------ 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) = 2.97
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 393.98 (Adapted Stein & Brown method)
Melting Pt (deg C): 148.32 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.5E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 8.66E-005 (Modified Grain method)
Subcooled liquid VP: 1.16E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00155 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 326.4
log Kow used: 2.97 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 367.93 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aliphatic Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.38E-012 atm-m3/mole (1.40E-007 Pa-m3/mole)
Group Method: 7.05E-010 atm-m3/mole (7.15E-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: 8.055E-010 atm-m3/mole (8.161E-005 Pa-m3/mole)
VP: 6.5E-007 mm Hg (source: MPBPVP)
WS: 326 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.97 (KowWin est)
Log Kaw used: -10.249 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.219
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7985
Biowin2 (Non-Linear Model) : 0.9378
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0682 (months )
Biowin4 (Primary Survey Model) : 3.3254 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6611
Biowin6 (MITI Non-Linear Model): 0.5366
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.9283
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): 0.00155 Pa (1.16E-005 mm Hg)
Log Koa (Koawin est ): 13.219
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00194
Octanol/air (Koa) model: 4.06
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0655
Mackay model : 0.134
Octanol/air (Koa) model: 0.997
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 299.9991 E-12 cm3/molecule-sec
Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 25.670 Min
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0999 (Junge-Pankow, Mackay avg)
0.997 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1114 L/kg (MCI method)
Log Koc: 3.047 (MCI method)
Koc : 645.6 L/kg (Kow method)
Log Koc: 2.810 (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 = 1.044 (BCF = 11.08 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.2844 days (HL = 0.05195 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.247 (BCF = 17.64)
Log BAF Arnot-Gobas method (upper trophic) = 1.247 (BAF = 17.64)
log Kow used: 2.97 (estimated)
Volatilization from Water:
Henry LC: 7.05E-010 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.456E+006 hours (6.067E+004 days)
Half-Life from Model Lake : 1.588E+007 hours (6.618E+005 days)
Removal In Wastewater Treatment:
Total removal: 5.44 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 5.32 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 0.00323 0.856 1000
Water 10 1.44e+003 1000
Soil 89.3 2.88e+003 1000
Sediment 0.729 1.3e+004 0
Persistence Time: 2.56e+003 hr