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CAS Number: 15510-55-1

SMILES : P(Br)(c1ccccc1)(c2ccccc2)(c3ccccc3)CCCCCCCCCCCC

CHEM : Dodecyltriphenylphosphonium bromide

MOL FOR: C30 H40 Br1 P1

MOL WT : 511.53

------------------------------ 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) = 4.82

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

Boiling Pt (deg C): 549.41 (Adapted Stein & Brown method)

Melting Pt (deg C): 220.64 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.22E-011 (Modified Grain method)

VP (Pa, 25 deg C) : 1.63E-009 (Modified Grain method)

Subcooled liquid VP: 1.51E-009 mm Hg (25 deg C, Mod-Grain method)

: 2.01E-007 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.04619

log Kow used: 4.82 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 5.1153e-007 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Neutral Organics

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

Bond Method : 3.88E-008 atm-m3/mole (3.93E-003 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: 1.778E-010 atm-m3/mole (1.801E-005 Pa-m3/mole)

VP: 1.22E-011 mm Hg (source: MPBPVP)

WS: 0.0462 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.82 (KowWin est)

Log Kaw used: -5.800 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 10.620

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9967

Biowin2 (Non-Linear Model) : 0.9519

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.4331 (weeks-months)

Biowin4 (Primary Survey Model) : 3.3935 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : -0.1424

Biowin6 (MITI Non-Linear Model): 0.0033

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.0522

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): 2.01E-007 Pa (1.51E-009 mm Hg)

Log Koa (Koawin est ): 10.620

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

Mackay model : 14.9

Octanol/air (Koa) model: 0.0102

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.998

Mackay model : 0.999

Octanol/air (Koa) model: 0.45

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 21.0319 E-12 cm3/molecule-sec

Half-Life = 0.509 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 6.103 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.999 (Junge-Pankow, Mackay avg)

0.45 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 6.045E+008 L/kg (MCI method)

Log Koc: 8.781 (MCI method)

Koc : 1.524E+004 L/kg (Kow method)

Log Koc: 4.183 (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 = 1.473 (BCF = 29.72 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.0808 days (HL = 1.204 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.669 (BCF = 467.1)

Log BAF Arnot-Gobas method (upper trophic) = 2.672 (BAF = 469.5)

log Kow used: 4.82 (estimated)

Volatilization from Water:

Henry LC: 3.88E-008 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3.413E+004 hours (1422 days)

Half-Life from Model Lake : 3.725E+005 hours (1.552E+004 days)

Removal In Wastewater Treatment:

Total removal: 71.19 percent

Total biodegradation: 0.63 percent

Total sludge adsorption: 70.56 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 0.0995 12.2 1000

Water 1.66 900 1000

Soil 32 1.8e+003 1000

Sediment 66.2 8.1e+003 0

Persistence Time: 3.46e+003 hr

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