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CAS Number: 25915-57-5
SMILES : O2C(CO)C(O)C(O)C(O)C2OC1(CO)OC(COC(=O)CCCCCCCCCCC)C(OC(=O)CCCCCCCCCCC
)C1O
CHEM :
MOL FOR: C36 H66 O13
MOL WT : 706.92
------------------------------ EPI SUMMARY (v4.11) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 6.50
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 822.51 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.86E-026 (Modified Grain method)
VP (Pa, 25 deg C) : 3.81E-024 (Modified Grain method)
Subcooled liquid VP: 1.46E-022 mm Hg (25 deg C, Mod-Grain method)
: 1.95E-020 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 8.91e-005
log Kow used: 6.50 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 8.2485 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.47E-022 atm-m3/mole (5.55E-017 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 2.986E-022 atm-m3/mole (3.025E-017 Pa-m3/mole)
VP: 2.86E-026 mm Hg (source: MPBPVP)
WS: 8.91E-005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.50 (KowWin est)
Log Kaw used: -19.650 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 26.150
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7026
Biowin2 (Non-Linear Model) : 0.3804
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2358 (weeks )
Biowin4 (Primary Survey Model) : 4.4179 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.5723
Biowin6 (MITI Non-Linear Model): 0.8802
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9892
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): 1.95E-020 Pa (1.46E-022 mm Hg)
Log Koa (Koawin est ): 26.150
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.54E+014
Octanol/air (Koa) model: 3.47E+013
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 = 134.7203 E-12 cm3/molecule-sec
Half-Life = 0.079 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.953 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 : 1.188E+005 L/kg (MCI method)
Log Koc: 5.075 (MCI method)
Koc : 1970 L/kg (Kow method)
Log Koc: 3.295 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 6.271E-002 L/mol-sec
Kb Half-Life at pH 8: 127.932 days
Kb Half-Life at pH 7: 3.503 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.580 (BCF = 380.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.3725 days (HL = 0.004241 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.901 (BCF = 7.969)
Log BAF Arnot-Gobas method (upper trophic) = 0.901 (BAF = 7.97)
log Kow used: 6.50 (estimated)
Volatilization from Water:
Henry LC: 5.47E-022 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.846E+018 hours (1.186E+017 days)
Half-Life from Model Lake : 3.105E+019 hours (1.294E+018 days)
Removal In Wastewater Treatment:
Total removal: 93.43 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 92.66 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 0.115 1.91 1000
Water 13.3 360 1000
Soil 51.7 720 1000
Sediment 34.9 3.24e+003 0
Persistence Time: 715 hr