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CAS Number: 101462-48-0
SMILES : CC(C)CCCCCCOCCCCCCC(C)C
CHEM :
MOL FOR: C18 H38 O1
MOL WT : 270.50
------------------------------ 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) = 7.78
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 304.95 (Adapted Stein & Brown method)
Melting Pt (deg C): 20.48 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00279 (Modified Grain method)
VP (Pa, 25 deg C) : 0.371 (Modified Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.004138
log Kow used: 7.78 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.014778 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.02E-002 atm-m3/mole (8.13E+003 Pa-m3/mole)
Group Method: 1.65E-001 atm-m3/mole (1.68E+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: 2.400E-001 atm-m3/mole (2.432E+004 Pa-m3/mole)
VP: 0.00279 mm Hg (source: MPBPVP)
WS: 0.00414 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.78 (KowWin est)
Log Kaw used: 0.516 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.264
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2714
Biowin2 (Non-Linear Model) : 0.0139
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5927 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4477 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4022
Biowin6 (MITI Non-Linear Model): 0.4113
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2407
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): 0.372 Pa (0.00279 mm Hg)
Log Koa (Koawin est ): 7.264
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.06E-006
Octanol/air (Koa) model: 4.51E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000291
Mackay model : 0.000645
Octanol/air (Koa) model: 0.000361
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 38.8032 E-12 cm3/molecule-sec
Half-Life = 0.276 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.308 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000468 (Junge-Pankow, Mackay avg)
0.000361 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3.059E+004 L/kg (MCI method)
Log Koc: 4.486 (MCI method)
Koc : 1.374E+005 L/kg (Kow method)
Log Koc: 5.138 (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 = 3.146 (BCF = 1401 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.0246 days (HL = 10.58 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.485 (BCF = 305.4)
Log BAF Arnot-Gobas method (upper trophic) = 4.490 (BAF = 3.092e+004)
log Kow used: 7.78 (estimated)
Volatilization from Water:
Henry LC: 0.165 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.684 hours
Half-Life from Model Lake : 156.3 hours (6.512 days)
Removal In Wastewater Treatment:
Total removal: 94.29 percent
Total biodegradation: 0.75 percent
Total sludge adsorption: 91.61 percent
Total to Air: 1.93 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.23 6.61 1000
Water 29.8 900 1000
Soil 55.7 1.8e+003 1000
Sediment 13.3 8.1e+003 0
Persistence Time: 461 hr