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CAS Number: 168677-75-6
SMILES : CCCCCC=CCC=CCCCCCCCCN(CL)(CCCOCCO)(CCOCCO)CC(CO)O
CHEM :
MOL FOR: C30 H60 CL1 N1 O6
MOL WT : 566.27
------------------------------ 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) = 1.37
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 821.86 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.01E-026 (Modified Grain method)
VP (Pa, 25 deg C) : 4.02E-024 (Modified Grain method)
Subcooled liquid VP: 1.55E-022 mm Hg (25 deg C, Mod-Grain method)
: 2.06E-020 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 18.15
log Kow used: 1.37 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.57509 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.10E-022 atm-m3/mole (7.20E-017 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: 1.236E-027 atm-m3/mole (1.252E-022 Pa-m3/mole)
VP: 3.01E-026 mm Hg (source: MPBPVP)
WS: 18.1 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.37 (KowWin est)
Log Kaw used: -19.537 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 20.907
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5266
Biowin2 (Non-Linear Model) : 0.0038
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8687 (weeks )
Biowin4 (Primary Survey Model) : 3.7981 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8262
Biowin6 (MITI Non-Linear Model): 0.6404
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1814
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 2.07E-020 Pa (1.55E-022 mm Hg)
Log Koa (Koawin est ): 20.907
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.45E+014
Octanol/air (Koa) model: 1.98E+008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 246.0532 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 261.2532 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.522 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 29.478 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 26.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 40.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 1.058 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 0.688 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 9.544E+004 L/kg (MCI method)
Log Koc: 4.980 (MCI method)
Koc : 3.905 L/kg (Kow method)
Log Koc: 0.592 (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 = 1.850 (BCF = 70.79 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.7977 days (HL = 0.01593 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.241 (BCF = 1.742)
Log BAF Arnot-Gobas method (upper trophic) = 0.241 (BAF = 1.742)
log Kow used: 1.37 (estimated)
Volatilization from Water:
Henry LC: 7.1E-022 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.962E+018 hours (8.176E+016 days)
Half-Life from Model Lake : 2.141E+019 hours (8.92E+017 days)
Removal In Wastewater Treatment:
Total removal: 1.94 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.85 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 0.0358 0.525 1000
Water 13.9 360 1000
Soil 51.6 720 1000
Sediment 34.5 3.24e+003 0
Persistence Time: 685 hr