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CAS Number: 68154-36-9
SMILES : OC1COC(C1O)C(COC(=O)(CCCCCCCCCCC))O
CHEM : Fatty acids, coco, monoesters with sorbitan
MOL FOR: C18 H34 O6
MOL WT : 346.47
------------------------------ 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) = 3.15
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 461.61 (Adapted Stein & Brown method)
Melting Pt (deg C): 176.35 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.34E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 1.25E-009 (Modified Grain method)
Subcooled liquid VP: 3.48E-010 mm Hg (25 deg C, Mod-Grain method)
: 4.64E-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): 13.19
log Kow used: 3.15 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5882.3 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.94E-013 atm-m3/mole (2.98E-008 Pa-m3/mole)
Group Method: 2.81E-020 atm-m3/mole (2.85E-015 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: 3.228E-013 atm-m3/mole (3.271E-008 Pa-m3/mole)
VP: 9.34E-012 mm Hg (source: MPBPVP)
WS: 13.2 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.15 (KowWin est)
Log Kaw used: -10.920 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.070
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9940
Biowin2 (Non-Linear Model) : 0.9808
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3433 (days-weeks )
Biowin4 (Primary Survey Model) : 4.2245 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.0604
Biowin6 (MITI Non-Linear Model): 0.9143
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8701
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): 4.64E-008 Pa (3.48E-010 mm Hg)
Log Koa (Koawin est ): 14.070
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 64.7
Octanol/air (Koa) model: 28.8
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 = 54.5996 E-12 cm3/molecule-sec
Half-Life = 0.196 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.351 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 : 66.14 L/kg (MCI method)
Log Koc: 1.820 (MCI method)
Koc : 48.8 L/kg (Kow method)
Log Koc: 1.688 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.848E-002 L/mol-sec
Kb Half-Life at pH 8: 281.632 days
Kb Half-Life at pH 7: 7.711 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.748 (BCF = 55.93 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.9366 days (HL = 0.01157 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.795 (BCF = 6.24)
Log BAF Arnot-Gobas method (upper trophic) = 0.795 (BAF = 6.24)
log Kow used: 3.15 (estimated)
Volatilization from Water:
Henry LC: 2.94E-013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.707E+009 hours (1.545E+008 days)
Half-Life from Model Lake : 4.044E+010 hours (1.685E+009 days)
Removal In Wastewater Treatment:
Total removal: 7.19 percent
Total biodegradation: 0.14 percent
Total sludge adsorption: 7.05 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 0.0263 4.7 1000
Water 21.6 208 1000
Soil 78.3 416 1000
Sediment 0.0868 1.87e+003 0
Persistence Time: 438 hr