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CAS Number: 936-99-2
SMILES : O=C1CC(C(C)(C)C)CCC1
CHEM :
MOL FOR: C10 H18 O1
MOL WT : 154.25
------------------------------ 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) = 2.91
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 210.92 (Adapted Stein & Brown method)
Melting Pt (deg C): 8.41 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.307 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 40.9 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 239.8
log Kow used: 2.91 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1262.1 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.59E-004 atm-m3/mole (1.61E+001 Pa-m3/mole)
Group Method: 7.39E-005 atm-m3/mole (7.48E+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: 2.598E-004 atm-m3/mole (2.633E+001 Pa-m3/mole)
VP: 0.307 mm Hg (source: MPBPVP)
WS: 240 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.91 (KowWin est)
Log Kaw used: -2.187 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.097
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4970
Biowin2 (Non-Linear Model) : 0.2046
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6237 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4495 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5312
Biowin6 (MITI Non-Linear Model): 0.5448
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5694
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): 37.9 Pa (0.284 mm Hg)
Log Koa (Koawin est ): 5.097
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.92E-008
Octanol/air (Koa) model: 3.07E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.86E-006
Mackay model : 6.34E-006
Octanol/air (Koa) model: 2.46E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 19.5651 E-12 cm3/molecule-sec
Half-Life = 0.547 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.560 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
4.6E-006 (Junge-Pankow, Mackay avg)
2.46E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 119.3 L/kg (MCI method)
Log Koc: 2.077 (MCI method)
Koc : 537.4 L/kg (Kow method)
Log Koc: 2.730 (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 = 1.584 (BCF = 38.39 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3852 days (HL = 0.412 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.751 (BCF = 56.37)
Log BAF Arnot-Gobas method (upper trophic) = 1.751 (BAF = 56.37)
log Kow used: 2.91 (estimated)
Volatilization from Water:
Henry LC: 7.39E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 11.11 hours
Half-Life from Model Lake : 225.3 hours (9.388 days)
Removal In Wastewater Treatment:
Total removal: 8.49 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 4.77 percent
Total to Air: 3.61 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.03 13.1 1000
Water 21.6 900 1000
Soil 77.2 1.8e+003 1000
Sediment 0.166 8.1e+003 0
Persistence Time: 752 hr