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CAS Number: 123012-00-0
SMILES : CCCCCCCCCCC(C1CCC(O1)C2CCC(O2)C(CCCCCCCCCCC3CC(C(=O)O3)CC(=O)C)O)O
CHEM :
MOL FOR: C37 H66 O7
MOL WT : 622.93
------------------------------ 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) = 8.00
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 720.36 (Adapted Stein & Brown method)
Melting Pt (deg C): 315.53 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.91E-021 (Modified Grain method)
VP (Pa, 25 deg C) : 2.55E-019 (Modified Grain method)
Subcooled liquid VP: 3.53E-018 mm Hg (25 deg C, Mod-Grain method)
: 4.71E-016 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.668e-005
log Kow used: 8.00 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.00014537 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.15E-015 atm-m3/mole (1.16E-010 Pa-m3/mole)
Group Method: 1.14E-020 atm-m3/mole (1.16E-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: 9.386E-017 atm-m3/mole (9.510E-012 Pa-m3/mole)
VP: 1.91E-021 mm Hg (source: MPBPVP)
WS: 1.67E-005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 8.00 (KowWin est)
Log Kaw used: -13.328 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 21.328
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3632
Biowin2 (Non-Linear Model) : 0.0068
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5412 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6642 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7067
Biowin6 (MITI Non-Linear Model): 0.1752
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2851
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 4.71E-016 Pa (3.53E-018 mm Hg)
Log Koa (Koawin est ): 21.328
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.37E+009
Octanol/air (Koa) model: 5.22E+008
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 = 103.7467 E-12 cm3/molecule-sec
Half-Life = 0.103 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.237 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 : 8.583E+004 L/kg (MCI method)
Log Koc: 4.934 (MCI method)
Koc : 2.993E+004 L/kg (Kow method)
Log Koc: 4.476 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 3.037 (BCF = 1088 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6030 days (HL = 0.2495 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.749 (BCF = 5.617)
Log BAF Arnot-Gobas method (upper trophic) = 0.784 (BAF = 6.082)
log Kow used: 8.00 (estimated)
Volatilization from Water:
Henry LC: 1.15E-015 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.271E+012 hours (5.294E+010 days)
Half-Life from Model Lake : 1.386E+013 hours (5.776E+011 days)
Removal In Wastewater Treatment:
Total removal: 94.02 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.24 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 0.0819 2.47 1000
Water 14.2 900 1000
Soil 73.8 1.8e+003 1000
Sediment 11.9 8.1e+003 0
Persistence Time: 1.27e+003 hr