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CAS Number: 506-03-6
SMILES : OCC(O)COCCCCCCCCCCCCCCCC
CHEM :
MOL FOR: C19 H40 O3
MOL WT : 316.53
------------------------------ 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) = 6.22
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 411.03 (Adapted Stein & Brown method)
Melting Pt (deg C): 142.97 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.55E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 2.07E-006 (Modified Grain method)
MP (exp database): 64 deg C
Subcooled liquid VP: 3.59E-008 mm Hg (25 deg C, Mod-Grain method)
: 4.78E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.04798
log Kow used: 6.22 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.7684 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.42E-007 atm-m3/mole (1.44E-002 Pa-m3/mole)
Group Method: 3.54E-011 atm-m3/mole (3.58E-006 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: 1.345E-007 atm-m3/mole (1.363E-002 Pa-m3/mole)
VP: 1.55E-008 mm Hg (source: MPBPVP)
WS: 0.048 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.22 (KowWin est)
Log Kaw used: -5.236 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.456
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6754
Biowin2 (Non-Linear Model) : 0.3024
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1093 (weeks )
Biowin4 (Primary Survey Model) : 3.9093 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8840
Biowin6 (MITI Non-Linear Model): 0.9248
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7230
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 4.79E-006 Pa (3.59E-008 mm Hg)
Log Koa (Koawin est ): 11.456
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.627
Octanol/air (Koa) model: 0.0701
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.958
Mackay model : 0.98
Octanol/air (Koa) model: 0.849
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 50.8826 E-12 cm3/molecule-sec
Half-Life = 0.210 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.523 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.969 (Junge-Pankow, Mackay avg)
0.849 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 532.9 L/kg (MCI method)
Log Koc: 2.727 (MCI method)
Koc : 2832 L/kg (Kow method)
Log Koc: 3.452 (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 = 2.396 (BCF = 248.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0846 days (HL = 0.8231 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.411 (BCF = 257.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.435 (BAF = 272.4)
log Kow used: 6.22 (estimated)
Volatilization from Water:
Henry LC: 1.42E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7337 hours (305.7 days)
Half-Life from Model Lake : 8.019E+004 hours (3341 days)
Removal In Wastewater Treatment:
Total removal: 92.90 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 92.12 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.375 5.04 1000
Water 23.2 360 1000
Soil 76 720 1000
Sediment 0.444 3.24e+003 0
Persistence Time: 509 hr