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CAS Number: 29227-64-3
SMILES : CCCCCCCCCCCCCCC(C(=O)O)C(CC(=O)OC)(C(=O)O)O
CHEM :
MOL FOR: C21 H38 O7
MOL WT : 402.53
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 5.11
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 529.56 (Adapted Stein & Brown method)
Melting Pt (deg C): 226.41 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.6E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 2.13E-011 (Modified Grain method)
Subcooled liquid VP: 2.31E-011 mm Hg (25 deg C, Mod-Grain method)
: 3.08E-009 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.017
log Kow used: 5.11 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.3323 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.41E-013 atm-m3/mole (1.43E-008 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: 8.333E-014 atm-m3/mole (8.443E-009 Pa-m3/mole)
VP: 1.6E-013 mm Hg (source: MPBPVP)
WS: 1.02 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.11 (KowWin est)
Log Kaw used: -11.239 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.349
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8000
Biowin2 (Non-Linear Model) : 0.9415
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2653 (days-weeks )
Biowin4 (Primary Survey Model) : 4.3827 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9303
Biowin6 (MITI Non-Linear Model): 0.8778
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7684
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): 3.08E-009 Pa (2.31E-011 mm Hg)
Log Koa (Koawin est ): 16.349
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 974
Octanol/air (Koa) model: 5.48E+003
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 = 27.5712 E-12 cm3/molecule-sec
Half-Life = 0.388 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.655 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 : 1941 L/kg (MCI method)
Log Koc: 3.288 (MCI method)
Koc : 320 L/kg (Kow method)
Log Koc: 2.505 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 4.049E-003 L/mol-sec
Kb Half-Life at pH 8: 5.424 years
Kb Half-Life at pH 7: 54.237 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.000 (BCF = 10 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6239 days (HL = 0.2377 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.995 (BCF = 98.78)
Log BAF Arnot-Gobas method (upper trophic) = 1.995 (BAF = 98.82)
log Kow used: 5.11 (estimated)
Volatilization from Water:
Henry LC: 1.41E-013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.331E+009 hours (3.471E+008 days)
Half-Life from Model Lake : 9.088E+010 hours (3.787E+009 days)
Removal In Wastewater Treatment:
Total removal: 80.90 percent
Total biodegradation: 0.70 percent
Total sludge adsorption: 80.20 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 0.186 9.31 1000
Water 19.3 208 1000
Soil 79.7 416 1000
Sediment 0.811 1.87e+003 0
Persistence Time: 430 hr