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CAS Number: 68004-11-5
SMILES : CCCCCCCCCCCCCCCCCC(=O)OCC(COCC(COCC(COCC(CO)O)O)O)O
CHEM :
MOL FOR: C30 H60 O10
MOL WT : 580.81
------------------------------ 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) = 3.05
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 687.08 (Adapted Stein & Brown method)
Melting Pt (deg C): 299.99 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.52E-021 (Modified Grain method)
VP (Pa, 25 deg C) : 1E-018 (Modified Grain method)
Subcooled liquid VP: 8.82E-018 mm Hg (25 deg C, Mod-Grain method)
: 1.18E-015 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.5319
log Kow used: 3.05 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1245 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.65E-017 atm-m3/mole (1.67E-012 Pa-m3/mole)
Group Method: 2.34E-033 atm-m3/mole (2.37E-028 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: 1.080E-020 atm-m3/mole (1.095E-015 Pa-m3/mole)
VP: 7.52E-021 mm Hg (source: MPBPVP)
WS: 0.532 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.05 (KowWin est)
Log Kaw used: -15.171 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 18.221
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5052
Biowin2 (Non-Linear Model) : 0.0177
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1281 (weeks )
Biowin4 (Primary Survey Model) : 4.1258 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.1218
Biowin6 (MITI Non-Linear Model): 0.9444
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4631
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): 1.18E-015 Pa (8.82E-018 mm Hg)
Log Koa (Koawin est ): 18.221
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.55E+009
Octanol/air (Koa) model: 4.08E+005
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 = 100.6279 E-12 cm3/molecule-sec
Half-Life = 0.106 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.276 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 : 1.435E+004 L/kg (MCI method)
Log Koc: 4.157 (MCI method)
Koc : 28.31 L/kg (Kow method)
Log Koc: 1.452 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.553E-002 L/mol-sec
Kb Half-Life at pH 8: 1.414 years
Kb Half-Life at pH 7: 14.145 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.680 (BCF = 47.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -3.1086 days (HL = 0.0007787 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.786 (BCF = 6.105)
Log BAF Arnot-Gobas method (upper trophic) = 0.786 (BAF = 6.105)
log Kow used: 3.05 (estimated)
Volatilization from Water:
Henry LC: 1.65E-017 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.552E+013 hours (3.563E+012 days)
Half-Life from Model Lake : 9.329E+014 hours (3.887E+013 days)
Removal In Wastewater Treatment:
Total removal: 6.14 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 6.01 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 0.199 2.55 1000
Water 20.8 360 1000
Soil 70.2 720 1000
Sediment 8.78 3.24e+003 0
Persistence Time: 536 hr