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CAS Number: 94230-87-2
SMILES : OC(CC)(C)CCCC(C)(C)OC
CHEM :
MOL FOR: C11 H24 O2
MOL WT : 188.31
------------------------------ 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) = 2.80
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 224.81 (Adapted Stein & Brown method)
Melting Pt (deg C): 23.03 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0161 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 2.15 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 658.9
log Kow used: 2.80 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3096 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.04E-007 atm-m3/mole (4.09E-002 Pa-m3/mole)
Group Method: 1.41E-007 atm-m3/mole (1.43E-002 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: 6.054E-006 atm-m3/mole (6.135E-001 Pa-m3/mole)
VP: 0.0161 mm Hg (source: MPBPVP)
WS: 659 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.80 (KowWin est)
Log Kaw used: -4.782 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.582
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0573
Biowin2 (Non-Linear Model) : 0.0014
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3501 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2594 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4883
Biowin6 (MITI Non-Linear Model): 0.4002
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3835
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): 1.99 Pa (0.0149 mm Hg)
Log Koa (Koawin est ): 7.582
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.51E-006
Octanol/air (Koa) model: 9.38E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.45E-005
Mackay model : 0.000121
Octanol/air (Koa) model: 0.000749
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 15.9543 E-12 cm3/molecule-sec
Half-Life = 0.670 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 8.045 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
8.77E-005 (Junge-Pankow, Mackay avg)
0.000749 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 28.1 L/kg (MCI method)
Log Koc: 1.449 (MCI method)
Koc : 93.72 L/kg (Kow method)
Log Koc: 1.972 (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 = 1.514 (BCF = 32.69 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4573 days (HL = 0.3489 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.654 (BCF = 45.12)
Log BAF Arnot-Gobas method (upper trophic) = 1.654 (BAF = 45.12)
log Kow used: 2.80 (estimated)
Volatilization from Water:
Henry LC: 1.41E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 5700 hours (237.5 days)
Half-Life from Model Lake : 6.229E+004 hours (2595 days)
Removal In Wastewater Treatment:
Total removal: 4.32 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 4.20 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.55 16.1 1000
Water 31.4 900 1000
Soil 67.9 1.8e+003 1000
Sediment 0.102 8.1e+003 0
Persistence Time: 901 hr