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CAS Number: 68165-40-2
SMILES : O1C(OC(OC1CC(C)C)CC(C)C)CC(C)C
CHEM :
MOL FOR: C15 H30 O3
MOL WT : 258.40
------------------------------ 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) = 4.90
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 290.64 (Adapted Stein & Brown method)
Melting Pt (deg C): 28.46 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00535 (Modified Grain method)
VP (Pa, 25 deg C) : 0.713 (Modified Grain method)
Subcooled liquid VP: 0.00574 mm Hg (25 deg C, Mod-Grain method)
: 0.766 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.401
log Kow used: 4.90 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.4576 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.89E-006 atm-m3/mole (5.97E-001 Pa-m3/mole)
Group Method: 1.25E-003 atm-m3/mole (1.27E+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: 1.298E-003 atm-m3/mole (1.316E+002 Pa-m3/mole)
VP: 0.00535 mm Hg (source: MPBPVP)
WS: 1.4 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.90 (KowWin est)
Log Kaw used: -3.618 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.518
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.4176
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6021 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4457 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.0162
Biowin6 (MITI Non-Linear Model): 0.0106
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.7143
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): 0.765 Pa (0.00574 mm Hg)
Log Koa (Koawin est ): 8.518
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.92E-006
Octanol/air (Koa) model: 8.09E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000142
Mackay model : 0.000313
Octanol/air (Koa) model: 0.00643
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 38.6019 E-12 cm3/molecule-sec
Half-Life = 0.277 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.325 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000228 (Junge-Pankow, Mackay avg)
0.00643 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 221.1 L/kg (MCI method)
Log Koc: 2.345 (MCI method)
Koc : 2310 L/kg (Kow method)
Log Koc: 3.364 (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 = 2.897 (BCF = 789 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2657 days (HL = 1.844 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.841 (BCF = 694.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.847 (BAF = 703.8)
log Kow used: 4.90 (estimated)
Volatilization from Water:
Henry LC: 5.89E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 161.4 hours (6.726 days)
Half-Life from Model Lake : 1896 hours (78.99 days)
Removal In Wastewater Treatment:
Total removal: 74.32 percent
Total biodegradation: 0.65 percent
Total sludge adsorption: 73.59 percent
Total to Air: 0.07 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.32 6.65 1000
Water 20.9 900 1000
Soil 78.5 1.8e+003 1000
Sediment 0.267 8.1e+003 0
Persistence Time: 963 hr