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CAS Number: 98283-67-1
SMILES : O1C(OCCCCCCCCCCC)C(O)C(O)C(O)C1CO
CHEM :
MOL FOR: C17 H34 O6
MOL WT : 334.46
------------------------------ 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) = 2.41
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 480.67 (Adapted Stein & Brown method)
Melting Pt (deg C): 191.74 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.48E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 1.98E-010 (Modified Grain method)
Subcooled liquid VP: 8.32E-011 mm Hg (25 deg C, Mod-Grain method)
: 1.11E-008 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 67.58
log Kow used: 2.41 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.2914e+005 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.65E-013 atm-m3/mole (2.69E-008 Pa-m3/mole)
Group Method: 6.74E-023 atm-m3/mole (6.83E-018 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: 9.638E-015 atm-m3/mole (9.765E-010 Pa-m3/mole)
VP: 1.48E-012 mm Hg (source: MPBPVP)
WS: 67.6 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.41 (KowWin est)
Log Kaw used: -10.965 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.375
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6369
Biowin2 (Non-Linear Model) : 0.0924
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3809 (days-weeks )
Biowin4 (Primary Survey Model) : 4.1326 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9708
Biowin6 (MITI Non-Linear Model): 0.6833
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9385
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): 1.11E-008 Pa (8.32E-011 mm Hg)
Log Koa (Koawin est ): 13.375
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 270
Octanol/air (Koa) model: 5.82
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.998
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 84.2719 E-12 cm3/molecule-sec
Half-Life = 0.127 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.523 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
0.998 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 103.2 L/kg (MCI method)
Log Koc: 2.014 (MCI method)
Koc : 17.95 L/kg (Kow method)
Log Koc: 1.254 (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 = 1.255 (BCF = 18 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.3393 days (HL = 0.04578 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.008 (BCF = 10.18)
Log BAF Arnot-Gobas method (upper trophic) = 1.008 (BAF = 10.18)
log Kow used: 2.41 (estimated)
Volatilization from Water:
Henry LC: 2.65E-013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.041E+009 hours (1.684E+008 days)
Half-Life from Model Lake : 4.408E+010 hours (1.837E+009 days)
Removal In Wastewater Treatment:
Total removal: 2.86 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.76 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 0.0866 3.05 1000
Water 21.9 208 1000
Soil 77.9 416 1000
Sediment 0.113 1.87e+003 0
Persistence Time: 408 hr