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CAS Num: 074356-31-3
SMILES : OC(CCCCC)(C)CC(C)C
CHEM :
MOL FOR: C11 H24 O1
MOL WT : 172.31
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 4.09
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 212.58 (Adapted Stein & Brown method)
Melting Pt (deg C): -0.36 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0343 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 4.57 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 61.88
log Kow used: 4.09 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 102.5 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.26E-005 atm-m3/mole (7.35E+000 Pa-m3/mole)
Group Method: 1.41E-004 atm-m3/mole (1.43E+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: 1.257E-004 atm-m3/mole (1.273E+001 Pa-m3/mole)
VP: 0.0343 mm Hg (source: MPBPVP)
WS: 61.9 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.09 (KowWin est)
Log Kaw used: -2.528 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.618
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5900
Biowin2 (Non-Linear Model) : 0.6643
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9046 (weeks )
Biowin4 (Primary Survey Model) : 3.7148 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4652
Biowin6 (MITI Non-Linear Model): 0.5189
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1701
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): 4.16 Pa (0.0312 mm Hg)
Log Koa (Koawin est ): 6.618
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.21E-007
Octanol/air (Koa) model: 1.02E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.6E-005
Mackay model : 5.77E-005
Octanol/air (Koa) model: 8.15E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 16.2508 E-12 cm3/molecule-sec
Half-Life = 0.658 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.898 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
4.19E-005 (Junge-Pankow, Mackay avg)
8.15E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 137.1 L/kg (MCI method)
Log Koc: 2.137 (MCI method)
Koc : 597 L/kg (Kow method)
Log Koc: 2.776 (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 v3.00):
Log BCF from regression-based method = 2.368 (BCF = 233.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0748 days (HL = 0.8417 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.446 (BCF = 279.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.446 (BAF = 279.5)
log Kow used: 4.09 (estimated)
Volatilization from Water:
Henry LC: 7.26E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 11.93 hours
Half-Life from Model Lake : 240.2 hours (10.01 days)
Removal In Wastewater Treatment:
Total removal: 36.27 percent
Total biodegradation: 0.35 percent
Total sludge adsorption: 33.53 percent
Total to Air: 2.39 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.9 15.8 1000
Water 25.1 360 1000
Soil 72.8 720 1000
Sediment 0.182 3.24e+003 0
Persistence Time: 406 hr