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CAS Number: 22850-13-1
SMILES : CC(=CCCC(=CCOC1C(C(C(C(O1)CO)O)O)O)C)C
CHEM :
MOL FOR: C16 H28 O6
MOL WT : 316.40
------------------------------ 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) = 1.60
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 469.88 (Adapted Stein & Brown method)
Melting Pt (deg C): 180.86 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.46E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 5.95E-010 (Modified Grain method)
Subcooled liquid VP: 1.87E-010 mm Hg (25 deg C, Mod-Grain method)
: 2.5E-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): 424.4
log Kow used: 1.60 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.15E-013 atm-m3/mole (2.18E-008 Pa-m3/mole)
Group Method: 6.89E-024 atm-m3/mole (6.99E-019 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: 4.375E-015 atm-m3/mole (4.433E-010 Pa-m3/mole)
VP: 4.46E-012 mm Hg (source: MPBPVP)
WS: 424 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.60 (KowWin est)
Log Kaw used: -11.056 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.656
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5371
Biowin2 (Non-Linear Model) : 0.0204
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1225 (weeks )
Biowin4 (Primary Survey Model) : 3.8896 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6918
Biowin6 (MITI Non-Linear Model): 0.1652
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7681
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): 2.49E-008 Pa (1.87E-010 mm Hg)
Log Koa (Koawin est ): 12.656
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 120
Octanol/air (Koa) model: 1.11
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.989
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 244.2388 E-12 cm3/molecule-sec
Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.526 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 86.000000 E-17 cm3/molecule-sec
Half-Life = 0.013 Days (at 7E11 mol/cm3)
Half-Life = 19.189 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
0.989 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 41.94 L/kg (MCI method)
Log Koc: 1.623 (MCI method)
Koc : 6.398 L/kg (Kow method)
Log Koc: 0.806 (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 = 0.722 (BCF = 5.268 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0571 days (HL = 0.08768 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.594 (BCF = 3.927)
Log BAF Arnot-Gobas method (upper trophic) = 0.594 (BAF = 3.927)
log Kow used: 1.60 (estimated)
Volatilization from Water:
Henry LC: 2.15E-013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.844E+009 hours (2.018E+008 days)
Half-Life from Model Lake : 5.284E+010 hours (2.202E+009 days)
Removal In Wastewater Treatment:
Total removal: 2.01 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.91 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 0.0128 0.245 1000
Water 26.7 360 1000
Soil 73.2 720 1000
Sediment 0.0953 3.24e+003 0
Persistence Time: 541 hr