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CAS Number: 1000284-52-5
SMILES : CCCCCOC1CCCCC1OCCCCC
CHEM :
MOL FOR: C16 H32 O2
MOL WT : 256.43
------------------------------ 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) = 5.43
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 310.63 (Adapted Stein & Brown method)
Melting Pt (deg C): 56.12 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00108 (Modified Grain method)
VP (Pa, 25 deg C) : 0.143 (Modified Grain method)
Subcooled liquid VP: 0.00209 mm Hg (25 deg C, Mod-Grain method)
: 0.278 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.5058
log Kow used: 5.43 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7.7322 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.77E-004 atm-m3/mole (1.79E+001 Pa-m3/mole)
Group Method: 1.94E-005 atm-m3/mole (1.97E+000 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: 7.204E-004 atm-m3/mole (7.300E+001 Pa-m3/mole)
VP: 0.00108 mm Hg (source: MPBPVP)
WS: 0.506 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.43 (KowWin est)
Log Kaw used: -2.140 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.570
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1476
Biowin2 (Non-Linear Model) : 0.0218
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2118 (weeks )
Biowin4 (Primary Survey Model) : 3.9964 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4521
Biowin6 (MITI Non-Linear Model): 0.2830
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6663
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): 0.279 Pa (0.00209 mm Hg)
Log Koa (Koawin est ): 7.570
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.08E-005
Octanol/air (Koa) model: 9.12E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000389
Mackay model : 0.000861
Octanol/air (Koa) model: 0.000729
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 68.9752 E-12 cm3/molecule-sec
Half-Life = 0.155 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.861 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000625 (Junge-Pankow, Mackay avg)
0.000729 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3062 L/kg (MCI method)
Log Koc: 3.486 (MCI method)
Koc : 5590 L/kg (Kow method)
Log Koc: 3.747 (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 = 1.873 (BCF = 74.65 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.5888 days (HL = 3.88 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.151 (BCF = 1417)
Log BAF Arnot-Gobas method (upper trophic) = 3.227 (BAF = 1687)
log Kow used: 5.43 (estimated)
Volatilization from Water:
Henry LC: 1.94E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 49.96 hours (2.082 days)
Half-Life from Model Lake : 679.3 hours (28.3 days)
Removal In Wastewater Treatment:
Total removal: 87.35 percent
Total biodegradation: 0.74 percent
Total sludge adsorption: 86.54 percent
Total to Air: 0.08 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.387 3.72 1000
Water 23.1 360 1000
Soil 74.3 720 1000
Sediment 2.21 3.24e+003 0
Persistence Time: 464 hr