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CAS Number: 85209-93-4

SMILES : CC(C)(C)c1cc(c2c(c1)Cc3cc(cc(c3OP(=O)(O2)O([Li]))C(C)(C)C)C(C)(C)C)C(

C)(C)C

CHEM :

MOL FOR: C29 H42 O4 P1 Li1

MOL WT : 492.57

------------------------------ EPI SUMMARY (v4.11) --------------------------

Henry LC (atm-m3/mole) : ------

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Water Solubility (mg/L): ------

Physical Property Inputs:

Vapor Pressure (mm Hg) : ------

Melting Point (deg C) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.68 estimate) = 7.58

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): 2.06E-008 (Modified Grain method)

VP (Pa, 25 deg C) : 2.74E-006 (Modified Grain method)

Subcooled liquid VP: 8.76E-008 mm Hg (25 deg C, Mod-Grain method)

: 1.17E-005 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 2.076e-005

log Kow used: 7.58 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 3.4288e-005 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Neutral Organics

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

Bond Method : Incomplete

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: 6.431E-004 atm-m3/mole (6.516E+001 Pa-m3/mole)

VP: 2.06E-008 mm Hg (source: MPBPVP)

WS: 2.08E-005 mg/L (source: WSKOWWIN)

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

Can Not Estimate (can not calculate HenryLC)

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : -0.1685

Biowin2 (Non-Linear Model) : 0.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 1.1851 (recalcitrant)

Biowin4 (Primary Survey Model) : 2.4533 (weeks-months)

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : -0.5037

Biowin6 (MITI Non-Linear Model): 0.0001

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -1.9592

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): 1.17E-005 Pa (8.76E-008 mm Hg)

Log Koa (): not available

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

Mackay model : 0.257

Octanol/air (Koa) model: not available

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.903

Mackay model : 0.954

Octanol/air (Koa) model: not available

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 37.4883 E-12 cm3/molecule-sec

Half-Life = 0.285 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.424 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.928 (Junge-Pankow, Mackay avg)

not available (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.103E+006 L/kg (MCI method)

Log Koc: 6.043 (MCI method)

Koc : 7.79E+004 L/kg (Kow method)

Log Koc: 4.892 (Kow method)

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 1.450 (BCF = 28.19 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 2.6576 days (HL = 454.5 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.917 (BCF = 8.267)

Log BAF Arnot-Gobas method (upper trophic) = 4.487 (BAF = 3.069e+004)

log Kow used: 10.77 (estimated)

Volatilization from Water:

Henry LC: 0.000643 atm-m3/mole (calculated from VP/WS)

Half-Life from Model River: 4.285 hours

Half-Life from Model Lake : 232.8 hours (9.702 days)

Removal In Wastewater Treatment:

Total removal: 93.99 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 93.19 percent

Total to Air: 0.01 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0307 6.85 1000

Water 1.38 4.32e+003 1000

Soil 55.3 8.64e+003 1000

Sediment 43.3 3.89e+004 0

Persistence Time: 9.02e+003 hr

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