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CAS Number: 55449-44-0
SMILES : O=C(OC)C(C)CC
CHEM :
MOL FOR: C6 H12 O2
MOL WT : 116.16
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 1.77
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 111.74 (Adapted Stein & Brown method)
Melting Pt (deg C): -68.43 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 22.5 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 3E+003 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3172
log Kow used: 1.77 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7255.6 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.10E-004 atm-m3/mole (4.16E+001 Pa-m3/mole)
Group Method: 5.11E-004 atm-m3/mole (5.18E+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: 1.084E-003 atm-m3/mole (1.099E+002 Pa-m3/mole)
VP: 22.5 mm Hg (source: MPBPVP)
WS: 3.17E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.77 (KowWin est)
Log Kaw used: -1.776 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.546
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8664
Biowin2 (Non-Linear Model) : 0.9957
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0827 (weeks )
Biowin4 (Primary Survey Model) : 3.9091 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7103
Biowin6 (MITI Non-Linear Model): 0.8815
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6294
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): 2.83E+003 Pa (21.2 mm Hg)
Log Koa (Koawin est ): 3.546
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.06E-009
Octanol/air (Koa) model: 8.63E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.83E-008
Mackay model : 8.49E-008
Octanol/air (Koa) model: 6.9E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 2.4407 E-12 cm3/molecule-sec
Half-Life = 4.382 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 52.588 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
6.16E-008 (Junge-Pankow, Mackay avg)
6.9E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 17.44 L/kg (MCI method)
Log Koc: 1.241 (MCI method)
Koc : 68.95 L/kg (Kow method)
Log Koc: 1.839 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.538E-002 L/mol-sec
Kb Half-Life at pH 8: 1.428 years
Kb Half-Life at pH 7: 14.279 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.837 (BCF = 6.867 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.4823 days (HL = 0.03294 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.576 (BCF = 3.764)
Log BAF Arnot-Gobas method (upper trophic) = 0.576 (BAF = 3.764)
log Kow used: 1.77 (estimated)
Volatilization from Water:
Henry LC: 0.000511 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.335 hours
Half-Life from Model Lake : 115.8 hours (4.827 days)
Removal In Wastewater Treatment:
Total removal: 20.09 percent
Total biodegradation: 0.08 percent
Total sludge adsorption: 1.69 percent
Total to Air: 18.32 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 20.9 105 1000
Water 39.8 360 1000
Soil 39.3 720 1000
Sediment 0.102 3.24e+003 0
Persistence Time: 200 hr