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CAS Num: 013002-09-0
SMILES : CC(C)CCOC(C)OCCC(C)C
CHEM :
MOL FOR: C12 H26 O2
MOL WT : 202.34
------------------------------ 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) = 4.00
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 210.97 (Adapted Stein & Brown method)
Melting Pt (deg C): -19.59 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.306 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 40.8 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 16.19
log Kow used: 4.00 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 104.45 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.48E-004 atm-m3/mole (6.56E+001 Pa-m3/mole)
Group Method: 1.14E-003 atm-m3/mole (1.16E+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: 5.032E-003 atm-m3/mole (5.099E+002 Pa-m3/mole)
VP: 0.306 mm Hg (source: MPBPVP)
WS: 16.2 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.00 (KowWin est)
Log Kaw used: -1.577 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.577
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0435
Biowin2 (Non-Linear Model) : 0.0012
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7347 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5363 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1608
Biowin6 (MITI Non-Linear Model): 0.1177
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4699
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): 37.7 Pa (0.283 mm Hg)
Log Koa (Koawin est ): 5.577
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.95E-008
Octanol/air (Koa) model: 9.27E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.87E-006
Mackay model : 6.36E-006
Octanol/air (Koa) model: 7.41E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 34.7665 E-12 cm3/molecule-sec
Half-Life = 0.308 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.692 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
4.62E-006 (Junge-Pankow, Mackay avg)
7.41E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 180 L/kg (MCI method)
Log Koc: 2.255 (MCI method)
Koc : 904.5 L/kg (Kow method)
Log Koc: 2.956 (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 = 2.309 (BCF = 203.8 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1231 days (HL = 0.7532 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.389 (BCF = 244.9)
Log BAF Arnot-Gobas method (upper trophic) = 2.389 (BAF = 245)
log Kow used: 4.00 (estimated)
Volatilization from Water:
Henry LC: 0.000648 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.737 hours
Half-Life from Model Lake : 149.1 hours (6.214 days)
Removal In Wastewater Treatment:
Total removal: 43.12 percent
Total biodegradation: 0.27 percent
Total sludge adsorption: 27.30 percent
Total to Air: 15.55 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.56 7.38 1000
Water 22.7 900 1000
Soil 75.5 1.8e+003 1000
Sediment 0.243 8.1e+003 0
Persistence Time: 433 hr