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CAS Number: 61789-10-4
SMILES : CCCCCCCCCCCCCCCCCC(=O)OC(C(CO)O)O
CHEM :
MOL FOR: C21 H42 O5
MOL WT : 374.57
------------------------------ 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) = 5.67
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 481.07 (Adapted Stein & Brown method)
Melting Pt (deg C): 187.44 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.62E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 2.15E-010 (Modified Grain method)
Subcooled liquid VP: 8.08E-011 mm Hg (25 deg C, Mod-Grain method)
: 1.08E-008 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.06288
log Kow used: 5.67 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.9497 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.41E-009 atm-m3/mole (1.42E-004 Pa-m3/mole)
Group Method: 7.22E-015 atm-m3/mole (7.31E-010 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: 1.270E-011 atm-m3/mole (1.287E-006 Pa-m3/mole)
VP: 1.62E-012 mm Hg (source: MPBPVP)
WS: 0.0629 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.67 (KowWin est)
Log Kaw used: -7.239 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.909
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.3280
Biowin2 (Non-Linear Model) : 0.9991
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2899 (days-weeks )
Biowin4 (Primary Survey Model) : 4.1937 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.1641
Biowin6 (MITI Non-Linear Model): 0.9865
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.1191
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): 1.08E-008 Pa (8.08E-011 mm Hg)
Log Koa (Koawin est ): 12.909
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 278
Octanol/air (Koa) model: 1.99
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.994
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 49.5311 E-12 cm3/molecule-sec
Half-Life = 0.216 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.591 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
0.994 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1746 L/kg (MCI method)
Log Koc: 3.242 (MCI method)
Koc : 1489 L/kg (Kow method)
Log Koc: 3.173 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 6.613E-004 L/mol-sec
Kb Half-Life at pH 8: 33.212 years
Kb Half-Life at pH 7: 332.118 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.035 (BCF = 108.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.3915 days (HL = 0.0406 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.222 (BCF = 16.66)
Log BAF Arnot-Gobas method (upper trophic) = 1.222 (BAF = 16.66)
log Kow used: 5.67 (estimated)
Volatilization from Water:
Henry LC: 1.41E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.036E+005 hours (3.349E+004 days)
Half-Life from Model Lake : 8.767E+006 hours (3.653E+005 days)
Removal In Wastewater Treatment:
Total removal: 90.08 percent
Total biodegradation: 0.76 percent
Total sludge adsorption: 89.33 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 0.611 5.18 1000
Water 25 208 1000
Soil 73.5 416 1000
Sediment 0.941 1.87e+003 0
Persistence Time: 314 hr