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CAS Number: 28905-44-4
SMILES : O1C(C(OC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCC)C(O)C(O)C1
CHEM :
MOL FOR: C30 H56 O7
MOL WT : 528.78
------------------------------ 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) = 8.86
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 570.56 (Adapted Stein & Brown method)
Melting Pt (deg C): 232.24 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.92E-015 (Modified Grain method)
VP (Pa, 25 deg C) : 2.56E-013 (Modified Grain method)
Subcooled liquid VP: 3.26E-013 mm Hg (25 deg C, Mod-Grain method)
: 4.35E-011 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.281e-005
log Kow used: 8.86 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0017227 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.26E-013 atm-m3/mole (3.30E-008 Pa-m3/mole)
Group Method: 2.87E-017 atm-m3/mole (2.91E-012 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: 1.043E-010 atm-m3/mole (1.057E-005 Pa-m3/mole)
VP: 1.92E-015 mm Hg (source: MPBPVP)
WS: 1.28E-005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 8.86 (KowWin est)
Log Kaw used: -10.875 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 19.735
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0311
Biowin2 (Non-Linear Model) : 0.9979
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2190 (weeks )
Biowin4 (Primary Survey Model) : 4.3301 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.1952
Biowin6 (MITI Non-Linear Model): 0.9459
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7717
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): 4.35E-011 Pa (3.26E-013 mm Hg)
Log Koa (Koawin est ): 19.735
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.9E+004
Octanol/air (Koa) model: 1.33E+007
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 = 61.8596 E-12 cm3/molecule-sec
Half-Life = 0.173 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.075 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 : 7524 L/kg (MCI method)
Log Koc: 3.876 (MCI method)
Koc : 6.042E+004 L/kg (Kow method)
Log Koc: 4.781 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 8.345E-002 L/mol-sec
Kb Half-Life at pH 8: 96.126 days
Kb Half-Life at pH 7: 2.632 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.619 (BCF = 415.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8297 days (HL = 0.148 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.114 (BCF = 1.302)
Log BAF Arnot-Gobas method (upper trophic) = 0.121 (BAF = 1.32)
log Kow used: 8.86 (estimated)
Volatilization from Water:
Henry LC: 3.26E-013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.13E+009 hours (1.721E+008 days)
Half-Life from Model Lake : 4.505E+010 hours (1.877E+009 days)
Removal In Wastewater Treatment:
Total removal: 94.03 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.25 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 0.312 4.15 1000
Water 22.7 360 1000
Soil 76.9 720 1000
Sediment 0.14 3.24e+003 0
Persistence Time: 511 hr