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CAS Num: 065504-97-4
SMILES : O=C1OC(COC1)CCCCCC
CHEM : 1,4-Dioxan-2-one, 5(or 6)-hexyl-
MOL FOR: C10 H18 O3
MOL WT : 186.25
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 1.31
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 302.36 (Adapted Stein & Brown method)
Melting Pt (deg C): 21.00 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00172 (Modified Grain method)
VP (Pa, 25 deg C) : 0.23 (Modified Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3899
log Kow used: 1.31 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1489.7 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.51E-005 atm-m3/mole (3.55E+000 Pa-m3/mole)
Group Method: 4.77E-006 atm-m3/mole (4.83E-001 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: 1.081E-007 atm-m3/mole (1.095E-002 Pa-m3/mole)
VP: 0.00172 mm Hg (source: MPBPVP)
WS: 3.9E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.31 (KowWin est)
Log Kaw used: -2.843 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.153
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5941
Biowin2 (Non-Linear Model) : 0.9457
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2175 (weeks )
Biowin4 (Primary Survey Model) : 4.0673 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8026
Biowin6 (MITI Non-Linear Model): 0.8806
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2828
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): 0.229 Pa (0.00172 mm Hg)
Log Koa (Koawin est ): 4.153
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.31E-005
Octanol/air (Koa) model: 3.49E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000472
Mackay model : 0.00105
Octanol/air (Koa) model: 2.79E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 20.4383 E-12 cm3/molecule-sec
Half-Life = 0.523 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.280 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000759 (Junge-Pankow, Mackay avg)
2.79E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 53.56 L/kg (MCI method)
Log Koc: 1.729 (MCI method)
Koc : 31.15 L/kg (Kow method)
Log Koc: 1.494 (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 v3.00):
Log BCF from regression-based method = 0.532 (BCF = 3.402 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.7904 days (HL = 0.0162 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.220 (BCF = 1.658)
Log BAF Arnot-Gobas method (upper trophic) = 0.220 (BAF = 1.658)
log Kow used: 1.31 (estimated)
Volatilization from Water:
Henry LC: 3.51E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 24.16 hours (1.007 days)
Half-Life from Model Lake : 378 hours (15.75 days)
Removal In Wastewater Treatment:
Total removal: 3.77 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.81 percent
Total to Air: 1.88 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.56 12.6 1000
Water 29.8 360 1000
Soil 68.5 720 1000
Sediment 0.12 3.24e+003 0
Persistence Time: 392 hr