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CAS Number: 681212-44-2
SMILES : C=CCCCCCCCCC(=O)OCC1C(C(C(C(O1)Oc2ccc(cc2)O)O)O)O
CHEM :
MOL FOR: C23 H34 O8
MOL WT : 438.52
------------------------------ 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) = 4.10
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 581.51 (Adapted Stein & Brown method)
Melting Pt (deg C): 250.68 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.29E-016 (Modified Grain method)
VP (Pa, 25 deg C) : 1.72E-014 (Modified Grain method)
Subcooled liquid VP: 3.68E-014 mm Hg (25 deg C, Mod-Grain method)
: 4.91E-012 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.123
log Kow used: 4.10 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 818.17 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.43E-020 atm-m3/mole (7.53E-015 Pa-m3/mole)
Group Method: 5.48E-025 atm-m3/mole (5.55E-020 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: 3.506E-017 atm-m3/mole (3.552E-012 Pa-m3/mole)
VP: 1.29E-016 mm Hg (source: MPBPVP)
WS: 2.12 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.10 (KowWin est)
Log Kaw used: -17.517 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 21.617
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0895
Biowin2 (Non-Linear Model) : 0.9810
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8398 (weeks )
Biowin4 (Primary Survey Model) : 3.9394 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.0540
Biowin6 (MITI Non-Linear Model): 0.6927
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.2366
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): 4.91E-012 Pa (3.68E-014 mm Hg)
Log Koa (Koawin est ): 21.617
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.11E+005
Octanol/air (Koa) model: 1.02E+009
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 = 124.9647 E-12 cm3/molecule-sec
Half-Life = 0.086 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.027 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
Half-Life = 0.955 Days (at 7E11 mol/cm3)
Half-Life = 22.920 Hrs
Reaction With Nitrate Radicals May Be Important!
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 : 625.8 L/kg (MCI method)
Log Koc: 2.796 (MCI method)
Koc : 273.3 L/kg (Kow method)
Log Koc: 2.437 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 6.204E-002 L/mol-sec
Kb Half-Life at pH 8: 129.295 days
Kb Half-Life at pH 7: 3.540 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.996 (BCF = 9.903 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.6980 days (HL = 0.02004 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.098 (BCF = 12.53)
Log BAF Arnot-Gobas method (upper trophic) = 1.098 (BAF = 12.53)
log Kow used: 4.10 (estimated)
Volatilization from Water:
Henry LC: 7.43E-020 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.65E+016 hours (6.876E+014 days)
Half-Life from Model Lake : 1.8E+017 hours (7.501E+015 days)
Removal In Wastewater Treatment:
Total removal: 34.83 percent
Total biodegradation: 0.36 percent
Total sludge adsorption: 34.47 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 5.32e-005 1.89 1000
Water 16.5 360 1000
Soil 83.1 720 1000
Sediment 0.392 3.24e+003 0
Persistence Time: 779 hr