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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