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CAS Number: 55023-56-8
SMILES : CC(C)C(CCC(C)O)CCC(C)O
CHEM :
MOL FOR: C12 H26 O2
MOL WT : 202.34
------------------------------ 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) = 3.42
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 283.92 (Adapted Stein & Brown method)
Melting Pt (deg C): 23.14 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000213 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0285 (Modified Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 51.36
log Kow used: 3.42 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1623.8 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.22E-006 atm-m3/mole (2.25E-001 Pa-m3/mole)
Group Method: 7.05E-009 atm-m3/mole (7.15E-004 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: 1.104E-006 atm-m3/mole (1.119E-001 Pa-m3/mole)
VP: 0.000213 mm Hg (source: MPBPVP)
WS: 51.4 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.42 (KowWin est)
Log Kaw used: -4.042 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.462
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9687
Biowin2 (Non-Linear Model) : 0.9146
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0720 (weeks )
Biowin4 (Primary Survey Model) : 3.8147 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4291
Biowin6 (MITI Non-Linear Model): 0.5223
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2239
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): 0.0284 Pa (0.000213 mm Hg)
Log Koa (Koawin est ): 7.462
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000106
Octanol/air (Koa) model: 7.11E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0038
Mackay model : 0.00838
Octanol/air (Koa) model: 0.000569
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 29.3010 E-12 cm3/molecule-sec
Half-Life = 0.365 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.380 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00609 (Junge-Pankow, Mackay avg)
0.000569 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 20.71 L/kg (MCI method)
Log Koc: 1.316 (MCI method)
Koc : 98.61 L/kg (Kow method)
Log Koc: 1.994 (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 = 1.922 (BCF = 83.52 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8165 days (HL = 0.1526 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.717 (BCF = 52.14)
Log BAF Arnot-Gobas method (upper trophic) = 1.717 (BAF = 52.14)
log Kow used: 3.42 (estimated)
Volatilization from Water:
Henry LC: 2.22E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 376.6 hours (15.69 days)
Half-Life from Model Lake : 4228 hours (176.2 days)
Removal In Wastewater Treatment:
Total removal: 11.44 percent
Total biodegradation: 0.17 percent
Total sludge adsorption: 11.16 percent
Total to Air: 0.11 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.986 8.76 1000
Water 35.5 360 1000
Soil 63.4 720 1000
Sediment 0.0959 3.24e+003 0
Persistence Time: 396 hr