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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

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