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CAS Number: 68908-68-9
SMILES : CCCCCCCCCCCC(=O)OCCOCCOCCOCCOCCO
CHEM : Fatty acids, C12-20, ethoxylated
MOL FOR: C22 H44 O7
MOL WT : 420.59
------------------------------ 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) = 3.21
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 475.47 (Adapted Stein & Brown method)
Melting Pt (deg C): 182.49 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.37E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 3.16E-009 (Modified Grain method)
Subcooled liquid VP: 1.04E-009 mm Hg (25 deg C, Mod-Grain method)
: 1.39E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 13.31
log Kow used: 3.21 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 122.12 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.44E-015 atm-m3/mole (8.55E-010 Pa-m3/mole)
Group Method: 1.20E-018 atm-m3/mole (1.21E-013 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: 9.854E-013 atm-m3/mole (9.985E-008 Pa-m3/mole)
VP: 2.37E-011 mm Hg (source: MPBPVP)
WS: 13.3 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.21 (KowWin est)
Log Kaw used: -12.462 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.672
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.4008
Biowin2 (Non-Linear Model) : 0.0001
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8336 (weeks )
Biowin4 (Primary Survey Model) : 3.8294 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9604
Biowin6 (MITI Non-Linear Model): 0.8823
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2342
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): 1.39E-007 Pa (1.04E-009 mm Hg)
Log Koa (Koawin est ): 15.672
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 21.6
Octanol/air (Koa) model: 1.15E+003
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.999
Mackay model : 0.999
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 75.0380 E-12 cm3/molecule-sec
Half-Life = 0.143 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.710 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.999 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 90.64 L/kg (MCI method)
Log Koc: 1.957 (MCI method)
Koc : 72.65 L/kg (Kow method)
Log Koc: 1.861 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 6.204E-002 L/mol-sec
Kb Half-Life at pH 8: 129.295 days
Kb Half-Life at pH 7: 3.540 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.787 (BCF = 61.21 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.7338 days (HL = 0.01846 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.905 (BCF = 8.03)
Log BAF Arnot-Gobas method (upper trophic) = 0.905 (BAF = 8.03)
log Kow used: 3.21 (estimated)
Volatilization from Water:
Henry LC: 1.2E-018 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.001E+015 hours (4.169E+013 days)
Half-Life from Model Lake : 1.092E+016 hours (4.548E+014 days)
Removal In Wastewater Treatment:
Total removal: 7.93 percent
Total biodegradation: 0.14 percent
Total sludge adsorption: 7.79 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 2.32e-008 3.42 1000
Water 19.7 360 1000
Soil 80.2 720 1000
Sediment 0.108 3.24e+003 0
Persistence Time: 742 hr