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CAS Number: 155639-75-1
SMILES : CCCCCC1OC(C(O1)C)C
CHEM : 4,5-dimethyl-2-pentyl-1,3-dioxolane
MOL FOR: C10 H20 O2
MOL WT : 172.27
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 2.91
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 211.83 (Adapted Stein & Brown method)
Melting Pt (deg C): -2.56 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.293 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 39.1 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 196.3
log Kow used: 2.91 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 390.47 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.62E-004 atm-m3/mole (1.64E+001 Pa-m3/mole)
Group Method: 1.25E-004 atm-m3/mole (1.27E+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: 3.383E-004 atm-m3/mole (3.428E+001 Pa-m3/mole)
VP: 0.293 mm Hg (source: MPBPVP)
WS: 196 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.91 (KowWin est)
Log Kaw used: -2.179 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.089
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0792
Biowin2 (Non-Linear Model) : 0.0115
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0995 (weeks )
Biowin4 (Primary Survey Model) : 3.8488 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4388
Biowin6 (MITI Non-Linear Model): 0.2186
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0126
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 36.3 Pa (0.272 mm Hg)
Log Koa (Koawin est ): 5.089
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.27E-008
Octanol/air (Koa) model: 3.01E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.99E-006
Mackay model : 6.62E-006
Octanol/air (Koa) model: 2.41E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 30.1107 E-12 cm3/molecule-sec
Half-Life = 0.355 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.263 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
4.8E-006 (Junge-Pankow, Mackay avg)
2.41E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 70.3 L/kg (MCI method)
Log Koc: 1.847 (MCI method)
Koc : 225.7 L/kg (Kow method)
Log Koc: 2.354 (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 = 1.587 (BCF = 38.63 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2270 days (HL = 0.593 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.803 (BCF = 63.54)
Log BAF Arnot-Gobas method (upper trophic) = 1.803 (BAF = 63.54)
log Kow used: 2.91 (estimated)
Volatilization from Water:
Henry LC: 0.000162 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.083 hours
Half-Life from Model Lake : 176.4 hours (7.351 days)
Removal In Wastewater Treatment:
Total removal: 11.92 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 4.66 percent
Total to Air: 7.15 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.68 8.52 1000
Water 28.2 360 1000
Soil 70 720 1000
Sediment 0.132 3.24e+003 0
Persistence Time: 330 hr