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CAS Number: 13436-46-9
SMILES : O1C(OCC)CCC1
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) = 1.09
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 135.09 (Adapted Stein & Brown method)
Melting Pt (deg C): -45.43 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.86 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.31E+003 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.209e+004
log Kow used: 1.09 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 54775 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.57E-006 atm-m3/mole (6.66E-001 Pa-m3/mole)
Group Method: 1.14E-005 atm-m3/mole (1.16E+000 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: 1.247E-004 atm-m3/mole (1.263E+001 Pa-m3/mole)
VP: 9.86 mm Hg (source: MPBPVP)
WS: 1.21E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.09 (KowWin est)
Log Kaw used: -3.571 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.661
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0025
Biowin2 (Non-Linear Model) : 0.0041
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9251 (weeks )
Biowin4 (Primary Survey Model) : 3.6607 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4910
Biowin6 (MITI Non-Linear Model): 0.4967
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0526
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): 1.22E+003 Pa (9.13 mm Hg)
Log Koa (Koawin est ): 4.661
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.46E-009
Octanol/air (Koa) model: 1.12E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.9E-008
Mackay model : 1.97E-007
Octanol/air (Koa) model: 9E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 19.7255 E-12 cm3/molecule-sec
Half-Life = 0.542 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.507 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.43E-007 (Junge-Pankow, Mackay avg)
9E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 8.059 L/kg (MCI method)
Log Koc: 0.906 (MCI method)
Koc : 22.22 L/kg (Kow method)
Log Koc: 1.347 (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 v3.01):
Log BCF from regression-based method = 0.388 (BCF = 2.442 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9750 days (HL = 0.1059 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.288 (BCF = 1.939)
Log BAF Arnot-Gobas method (upper trophic) = 0.288 (BAF = 1.939)
log Kow used: 1.09 (estimated)
Volatilization from Water:
Henry LC: 6.57E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 97.15 hours (4.048 days)
Half-Life from Model Lake : 1150 hours (47.92 days)
Removal In Wastewater Treatment:
Total removal: 2.26 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.80 percent
Total to Air: 0.37 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.62 13 1000
Water 40.9 360 1000
Soil 57.4 720 1000
Sediment 0.0888 3.24e+003 0
Persistence Time: 360 hr