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CAS Number: 1123-07-5
SMILES : CC1CC(OCO1)(C)C
CHEM :
MOL FOR: C7 H14 O2
MOL WT : 130.19
------------------------------ 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) = 1.47
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 146.43 (Adapted Stein & Brown method)
Melting Pt (deg C): -26.25 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.01 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 801 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 5073
log Kow used: 1.47 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 27293 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.93E-005 atm-m3/mole (7.02E+000 Pa-m3/mole)
Group Method: 1.51E-004 atm-m3/mole (1.53E+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: 2.029E-004 atm-m3/mole (2.056E+001 Pa-m3/mole)
VP: 6.01 mm Hg (source: MPBPVP)
WS: 5.07E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.47 (KowWin est)
Log Kaw used: -2.548 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.018
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.1931
Biowin2 (Non-Linear Model) : 0.0006
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6820 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4870 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4485
Biowin6 (MITI Non-Linear Model): 0.3439
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4519
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): 737 Pa (5.53 mm Hg)
Log Koa (Koawin est ): 4.018
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.07E-009
Octanol/air (Koa) model: 2.56E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.47E-007
Mackay model : 3.25E-007
Octanol/air (Koa) model: 2.05E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 23.1144 E-12 cm3/molecule-sec
Half-Life = 0.463 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.553 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.36E-007 (Junge-Pankow, Mackay avg)
2.05E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 9.873 L/kg (MCI method)
Log Koc: 0.994 (MCI method)
Koc : 36.06 L/kg (Kow method)
Log Koc: 1.557 (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 = 0.639 (BCF = 4.351 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8228 days (HL = 0.1504 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.545 (BCF = 3.505)
Log BAF Arnot-Gobas method (upper trophic) = 0.545 (BAF = 3.505)
log Kow used: 1.47 (estimated)
Volatilization from Water:
Henry LC: 6.93E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 10.8 hours
Half-Life from Model Lake : 213.5 hours (8.897 days)
Removal In Wastewater Treatment:
Total removal: 5.43 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.82 percent
Total to Air: 3.52 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.86 11.1 1000
Water 44.7 900 1000
Soil 53.4 1.8e+003 1000
Sediment 0.106 8.1e+003 0
Persistence Time: 426 hr