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CAS Number: 29848-44-0
SMILES : CC1C(CCO1)O
CHEM : 2-methyloxolan-3-ol
MOL FOR: C5 H10 O2
MOL WT : 102.13
------------------------------ 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) = -0.18
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 159.32 (Adapted Stein & Brown method)
Melting Pt (deg C): -26.82 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.799 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 106 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 5.354e+005
log Kow used: -0.18 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.09E-009 atm-m3/mole (4.15E-004 Pa-m3/mole)
Group Method: 4.66E-009 atm-m3/mole (4.72E-004 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: 2.005E-007 atm-m3/mole (2.032E-002 Pa-m3/mole)
VP: 0.799 mm Hg (source: MPBPVP)
WS: 5.35E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.18 (KowWin est)
Log Kaw used: -6.777 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.597
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5103
Biowin2 (Non-Linear Model) : 0.3201
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1248 (weeks )
Biowin4 (Primary Survey Model) : 3.8201 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6357
Biowin6 (MITI Non-Linear Model): 0.6699
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4709
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): 95.1 Pa (0.713 mm Hg)
Log Koa (Koawin est ): 6.597
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.16E-008
Octanol/air (Koa) model: 9.71E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.14E-006
Mackay model : 2.52E-006
Octanol/air (Koa) model: 7.76E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 23.2558 E-12 cm3/molecule-sec
Half-Life = 0.460 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.519 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.83E-006 (Junge-Pankow, Mackay avg)
7.76E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.358 L/kg (MCI method)
Log Koc: 0.133 (MCI method)
Koc : 2.106 L/kg (Kow method)
Log Koc: 0.323 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.4775 days (HL = 0.03331 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.030 (BCF = 0.9329)
Log BAF Arnot-Gobas method (upper trophic) = -0.030 (BAF = 0.9329)
log Kow used: -0.18 (estimated)
Volatilization from Water:
Henry LC: 4.09E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.447E+005 hours (6028 days)
Half-Life from Model Lake : 1.578E+006 hours (6.576E+004 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 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 0.0885 11 1000
Water 37.9 360 1000
Soil 61.9 720 1000
Sediment 0.0715 3.24e+003 0
Persistence Time: 565 hr