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CAS Number: 9003-01-4
SMILES : CC(C(=O)(O))CC(C(=O)(O))CC(C(=O)(O))CC(C(=O)(O))CC(C(=O)(O))CCC(=O)(O
)
CHEM : 2-Propenoic acid, homopolymer
MOL FOR: C18 H26 O12
MOL WT : 434.40
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 0.81
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 701.25 (Adapted Stein & Brown method)
Melting Pt (deg C): 306.60 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.09E-016 (Modified Grain method)
VP (Pa, 25 deg C) : 1.45E-014 (Modified Grain method)
Subcooled liquid VP: 1.55E-013 mm Hg (25 deg C, Mod-Grain method)
: 2.06E-011 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 950.1
log Kow used: 0.81 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 11.518 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.81E-031 atm-m3/mole (2.85E-026 Pa-m3/mole)
Group Method: 1.04E-034 atm-m3/mole (1.06E-029 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 6.557E-020 atm-m3/mole (6.644E-015 Pa-m3/mole)
VP: 1.09E-016 mm Hg (source: MPBPVP)
WS: 950 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.81 (KowWin est)
Log Kaw used: -28.940 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 29.750
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9769
Biowin2 (Non-Linear Model) : 0.6679
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 4.4268 (hours-days )
Biowin4 (Primary Survey Model) : 5.5344 (hours )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5503
Biowin6 (MITI Non-Linear Model): 0.2479
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.2038
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): 2.07E-011 Pa (1.55E-013 mm Hg)
Log Koa (Koawin est ): 29.750
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.45E+005
Octanol/air (Koa) model: 1.38E+017
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 21.8089 E-12 cm3/molecule-sec
Half-Life = 0.490 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.885 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.397E+006 L/kg (MCI method)
Log Koc: 6.145 (MCI method)
Koc : 4.016 L/kg (Kow method)
Log Koc: 0.604 (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 v3.00):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6873 days (HL = 0.2054 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.176 (BCF = 1.499)
Log BAF Arnot-Gobas method (upper trophic) = 0.176 (BAF = 1.499)
log Kow used: 0.81 (estimated)
Volatilization from Water:
Henry LC: 1.04E-034 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.173E+031 hours (4.889E+029 days)
Half-Life from Model Lake : 1.28E+032 hours (5.333E+030 days)
Removal In Wastewater Treatment:
Total removal: 1.87 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.78 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 2.25e-019 11.8 1000
Water 15.6 30 1000
Soil 64.1 60 1000
Sediment 20.3 270 0
Persistence Time: 85.5 hr