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CAS Number: 638-33-5
SMILES : CCCCOC(=O)C(C)(C)O
CHEM :
MOL FOR: C8 H16 O3
MOL WT : 160.21
------------------------------ 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) = 1.25
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 209.83 (Adapted Stein & Brown method)
Melting Pt (deg C): 10.60 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0406 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 5.41 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.882e+004
log Kow used: 1.25 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 30108 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.13E-004 atm-m3/mole (1.14E+001 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 4.548E-007 atm-m3/mole (4.608E-002 Pa-m3/mole)
VP: 0.0406 mm Hg (source: MPBPVP)
WS: 1.88E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.25 (KowWin est)
Log Kaw used: -2.335 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.585
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7700
Biowin2 (Non-Linear Model) : 0.9929
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0715 (weeks )
Biowin4 (Primary Survey Model) : 3.9612 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7963
Biowin6 (MITI Non-Linear Model): 0.8902
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1952
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): 4.91 Pa (0.0368 mm Hg)
Log Koa (Koawin est ): 3.585
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.11E-007
Octanol/air (Koa) model: 9.44E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.21E-005
Mackay model : 4.89E-005
Octanol/air (Koa) model: 7.55E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 5.7409 E-12 cm3/molecule-sec
Half-Life = 1.863 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 22.358 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
3.55E-005 (Junge-Pankow, Mackay avg)
7.55E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 13.79 L/kg (Kow method)
Log Koc: 1.139 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.299E-001 L/mol-sec
Kb Half-Life at pH 8: 61.742 days
Kb Half-Life at pH 7: 1.690 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.494 (BCF = 3.116 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.7799 days (HL = 0.0166 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.199 (BCF = 1.583)
Log BAF Arnot-Gobas method (upper trophic) = 0.199 (BAF = 1.583)
log Kow used: 1.25 (estimated)
Volatilization from Water:
Henry LC: 0.000113 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.85 hours
Half-Life from Model Lake : 191.8 hours (7.99 days)
Removal In Wastewater Treatment:
Total removal: 7.27 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.74 percent
Total to Air: 5.44 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 7.85 44.7 1000
Water 40.2 360 1000
Soil 51.9 720 1000
Sediment 0.0904 3.24e+003 0
Persistence Time: 272 hr