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CAS Number: 15249-35-1
SMILES : CCC1(CCC(O1)C(C)(C)O)C
CHEM : 2-(5-ethyl-5-methyloxolan-2-yl)propan-2-ol
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) = 2.12
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 220.41 (Adapted Stein & Brown method)
Melting Pt (deg C): 32.35 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0167 (Modified Grain method)
VP (Pa, 25 deg C) : 2.23 (Modified Grain method)
Subcooled liquid VP: 0.0194 mm Hg (25 deg C, Mod-Grain method)
: 2.59 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2986
log Kow used: 2.12 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 15641 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.69E-008 atm-m3/mole (1.71E-003 Pa-m3/mole)
Group Method: 1.81E-008 atm-m3/mole (1.84E-003 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: 1.268E-006 atm-m3/mole (1.285E-001 Pa-m3/mole)
VP: 0.0167 mm Hg (source: MPBPVP)
WS: 2.99E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.12 (KowWin est)
Log Kaw used: -6.161 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.281
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0497
Biowin2 (Non-Linear Model) : 0.0018
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3856 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2826 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4393
Biowin6 (MITI Non-Linear Model): 0.2878
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5825
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): 2.59 Pa (0.0194 mm Hg)
Log Koa (Koawin est ): 8.281
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.16E-006
Octanol/air (Koa) model: 4.69E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.19E-005
Mackay model : 9.28E-005
Octanol/air (Koa) model: 0.00374
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 43.9633 E-12 cm3/molecule-sec
Half-Life = 0.243 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.920 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
6.73E-005 (Junge-Pankow, Mackay avg)
0.00374 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 16.26 L/kg (MCI method)
Log Koc: 1.211 (MCI method)
Koc : 39.42 L/kg (Kow method)
Log Koc: 1.596 (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 = 1.068 (BCF = 11.69 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7368 days (HL = 0.1833 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.067 (BCF = 11.67)
Log BAF Arnot-Gobas method (upper trophic) = 1.067 (BAF = 11.67)
log Kow used: 2.12 (estimated)
Volatilization from Water:
Henry LC: 1.69E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.547E+004 hours (1895 days)
Half-Life from Model Lake : 4.962E+005 hours (2.067E+004 days)
Removal In Wastewater Treatment:
Total removal: 2.37 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.27 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 0.126 5.84 1000
Water 33.7 900 1000
Soil 66.1 1.8e+003 1000
Sediment 0.0903 8.1e+003 0
Persistence Time: 987 hr