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CAS Number: 85187-10-6

SMILES : CCCCCCCCCCCCCC=CC(C(COP(=O)(O)OCCN(H)(C)(C)C)NC(=O))O

CHEM :

MOL FOR: C24 H51 N2 O6 P1

MOL WT : 494.66

------------------------------ 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) = 2.61

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 480.00 (Adapted Stein & Brown method)

Melting Pt (deg C): 90.27 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 6.06E-011 (Modified Grain method)

VP (Pa, 25 deg C) : 8.07E-009 (Modified Grain method)

Subcooled liquid VP: 2.58E-010 mm Hg (25 deg C, Mod-Grain method)

: 3.44E-008 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 4.541

log Kow used: 2.61 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 2.7337 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Vinyl/Allyl Alcohols

Amides

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 6.70E-030 atm-m3/mole (6.79E-025 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: 8.686E-012 atm-m3/mole (8.801E-007 Pa-m3/mole)

VP: 6.06E-011 mm Hg (source: MPBPVP)

WS: 4.54 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 2.61 (KowWin est)

Log Kaw used: -27.562 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 30.172

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9894

Biowin2 (Non-Linear Model) : 0.8372

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.5101 (weeks-months)

Biowin4 (Primary Survey Model) : 3.7380 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.1730

Biowin6 (MITI Non-Linear Model): 0.0380

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.7616

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): 3.44E-008 Pa (2.58E-010 mm Hg)

Log Koa (Koawin est ): 30.172

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 87.2

Octanol/air (Koa) model: 3.65E+017

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 = 176.0029 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 183.6029 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 0.729 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 0.699 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-]

Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 1.375 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 : 1808 L/kg (MCI method)

Log Koc: 3.257 (MCI method)

Koc : 52.78 L/kg (Kow method)

Log Koc: 1.722 (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) = -1.4665 days (HL = 0.03416 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.007 (BCF = 10.17)

Log BAF Arnot-Gobas method (upper trophic) = 1.007 (BAF = 10.17)

log Kow used: 2.61 (estimated)

Volatilization from Water:

Henry LC: 6.7E-030 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.944E+026 hours (8.098E+024 days)

Half-Life from Model Lake : 2.12E+027 hours (8.834E+025 days)

Removal In Wastewater Treatment:

Total removal: 3.45 percent

Total biodegradation: 0.11 percent

Total sludge adsorption: 3.34 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 1.66e-019 0.863 1000

Water 11.4 900 1000

Soil 87.4 1.8e+003 1000

Sediment 1.16 8.1e+003 0

Persistence Time: 1.85e+003 hr

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