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CAS Number: 28454-97-9
SMILES : C12OCC(O)C1OCC2OC(=O)CCCCCCCCCCC
CHEM :
MOL FOR: C18 H32 O5
MOL WT : 328.45
------------------------------ 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) = 3.75
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 405.91 (Adapted Stein & Brown method)
Melting Pt (deg C): 147.60 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.06E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 9.41E-007 (Modified Grain method)
Subcooled liquid VP: 1.24E-007 mm Hg (25 deg C, Mod-Grain method)
: 1.65E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 16.91
log Kow used: 3.75 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 105.84 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.55E-013 atm-m3/mole (8.67E-008 Pa-m3/mole)
Group Method: 2.62E-014 atm-m3/mole (2.66E-009 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: 1.804E-010 atm-m3/mole (1.828E-005 Pa-m3/mole)
VP: 7.06E-009 mm Hg (source: MPBPVP)
WS: 16.9 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.75 (KowWin est)
Log Kaw used: -10.456 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.206
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3378
Biowin2 (Non-Linear Model) : 0.1865
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0545 (weeks )
Biowin4 (Primary Survey Model) : 3.9819 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8266
Biowin6 (MITI Non-Linear Model): 0.6340
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4066
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): 1.65E-005 Pa (1.24E-007 mm Hg)
Log Koa (Koawin est ): 14.206
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.181
Octanol/air (Koa) model: 39.4
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.868
Mackay model : 0.936
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 46.3332 E-12 cm3/molecule-sec
Half-Life = 0.231 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.770 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.902 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 123.2 L/kg (MCI method)
Log Koc: 2.090 (MCI method)
Koc : 219.3 L/kg (Kow method)
Log Koc: 2.341 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.141E-002 L/mol-sec
Kb Half-Life at pH 8: 1.026 years
Kb Half-Life at pH 7: 10.259 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.142 (BCF = 138.6 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6835 days (HL = 0.2073 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.885 (BCF = 76.77)
Log BAF Arnot-Gobas method (upper trophic) = 1.885 (BAF = 76.78)
log Kow used: 3.75 (estimated)
Volatilization from Water:
Henry LC: 8.55E-013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.241E+009 hours (5.171E+007 days)
Half-Life from Model Lake : 1.354E+010 hours (5.641E+008 days)
Removal In Wastewater Treatment:
Total removal: 20.08 percent
Total biodegradation: 0.24 percent
Total sludge adsorption: 19.84 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 0.000137 5.54 1000
Water 18.8 360 1000
Soil 81.1 720 1000
Sediment 0.126 3.24e+003 0
Persistence Time: 751 hr