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CAS Number: 84434-11-7

SMILES : CCOP(=O)(c1ccccc1)C(=O)c2c(cc(cc2C)C)C


MOL FOR: C18 H21 O3 P1

MOL WT : 316.34

------------------------------ 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) = 3.13

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

Boiling Pt (deg C): 425.28 (Adapted Stein & Brown method)

Melting Pt (deg C): 84.94 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 5.34E-007 (Modified Grain method)

VP (Pa, 25 deg C) : 7.12E-005 (Modified Grain method)

Subcooled liquid VP: 2E-006 mm Hg (25 deg C, Mod-Grain method)

: 0.000267 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 20.88

log Kow used: 3.13 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 587.47 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Esters (Phosphinates)

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

Bond Method : 8.43E-010 atm-m3/mole (8.54E-005 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: 1.065E-008 atm-m3/mole (1.079E-003 Pa-m3/mole)

VP: 5.34E-007 mm Hg (source: MPBPVP)

WS: 20.9 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.13 (KowWin est)

Log Kaw used: -7.463 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 10.593

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8890

Biowin2 (Non-Linear Model) : 0.8857

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.2976 (weeks-months)

Biowin4 (Primary Survey Model) : 3.1906 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.0028

Biowin6 (MITI Non-Linear Model): 0.0122

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.7826

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): 0.000267 Pa (2E-006 mm Hg)

Log Koa (Koawin est ): 10.593

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

Mackay model : 0.0113

Octanol/air (Koa) model: 0.00962

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.289

Mackay model : 0.474

Octanol/air (Koa) model: 0.435

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 53.2964 E-12 cm3/molecule-sec

Half-Life = 0.201 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.408 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.381 (Junge-Pankow, Mackay avg)

0.435 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 97.58 L/kg (MCI method)

Log Koc: 1.989 (MCI method)

Koc : 158.8 L/kg (Kow method)

Log Koc: 2.201 (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 = 1.733 (BCF = 54.01 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.4382 days (HL = 0.3646 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.864 (BCF = 73.15)

Log BAF Arnot-Gobas method (upper trophic) = 1.864 (BAF = 73.15)

log Kow used: 3.13 (estimated)

Volatilization from Water:

Henry LC: 8.43E-010 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.235E+006 hours (5.147E+004 days)

Half-Life from Model Lake : 1.348E+007 hours (5.615E+005 days)

Removal In Wastewater Treatment:

Total removal: 6.96 percent

Total biodegradation: 0.13 percent

Total sludge adsorption: 6.83 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 0.00981 4.82 1000

Water 17.7 900 1000

Soil 82.2 1.8e+003 1000

Sediment 0.117 8.1e+003 0

Persistence Time: 1.55e+003 hr

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