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CAS Number: 867-13-0
SMILES : O=P(OCC)(OCC)CC(=O)OCC
CHEM : Acetic acid, (diethoxyphosphinyl)-, ethyl ester
MOL FOR: C8 H17 O5 P1
MOL WT : 224.20
------------------------------ 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) = 1.23
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 287.59 (Adapted Stein & Brown method)
Melting Pt (deg C): 40.72 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00271 (Modified Grain method)
VP (Pa, 25 deg C) : 0.361 (Modified Grain method)
BP (exp database): 142-145 @ 9 mm Hg deg C
Subcooled liquid VP: 0.00376 mm Hg (25 deg C, Mod-Grain method)
: 0.502 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2920
log Kow used: 1.23 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.7428e+005 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Esters (phosphate)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.96E-009 atm-m3/mole (7.05E-004 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: 2.738E-007 atm-m3/mole (2.774E-002 Pa-m3/mole)
VP: 0.00271 mm Hg (source: MPBPVP)
WS: 2.92E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.23 (KowWin est)
Log Kaw used: -6.546 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.776
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8150
Biowin2 (Non-Linear Model) : 0.9802
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8439 (weeks )
Biowin4 (Primary Survey Model) : 3.7532 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5878
Biowin6 (MITI Non-Linear Model): 0.5685
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8732
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.501 Pa (0.00376 mm Hg)
Log Koa (Koawin est ): 7.776
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.98E-006
Octanol/air (Koa) model: 1.47E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000216
Mackay model : 0.000478
Octanol/air (Koa) model: 0.00117
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 40.5798 E-12 cm3/molecule-sec
Half-Life = 0.264 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.163 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000347 (Junge-Pankow, Mackay avg)
0.00117 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 17.25 L/kg (MCI method)
Log Koc: 1.237 (MCI method)
Koc : 43.97 L/kg (Kow method)
Log Koc: 1.643 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.020E-001 L/mol-sec
Kb Half-Life at pH 8: 78.647 days
Kb Half-Life at pH 7: 2.153 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Phosphorus esters hydrolysis rates available (see Full Output)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.478 (BCF = 3.003 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.6629 days (HL = 0.02173 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.221 (BCF = 1.665)
Log BAF Arnot-Gobas method (upper trophic) = 0.221 (BAF = 1.665)
log Kow used: 1.23 (estimated)
Volatilization from Water:
Henry LC: 6.96E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.26E+005 hours (5248 days)
Half-Life from Model Lake : 1.374E+006 hours (5.726E+004 days)
Removal In Wastewater Treatment:
Total removal: 1.91 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.82 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 0.119 6.33 1000
Water 29 360 1000
Soil 70.8 720 1000
Sediment 0.074 3.24e+003 0
Persistence Time: 598 hr