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CAS Number: 57402-36-5
SMILES : O=C(CCCCCCCCCCCCCCCCCCCCC)
CHEM : DOCOSANAL
MOL FOR: C22 H44 O1
MOL WT : 324.60
------------------------------ 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) = 9.66
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 387.04 (Adapted Stein & Brown method)
Melting Pt (deg C): 109.44 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.54E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000338 (Modified Grain method)
Subcooled liquid VP: 1.71E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00228 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 4.989e-005
log Kow used: 9.66 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.3855e-005 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aldehydes (Mono)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.96E-002 atm-m3/mole (1.99E+003 Pa-m3/mole)
Group Method: 6.00E-002 atm-m3/mole (6.08E+003 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: 2.174E-002 atm-m3/mole (2.203E+003 Pa-m3/mole)
VP: 2.54E-006 mm Hg (source: MPBPVP)
WS: 4.99E-005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 9.66 (KowWin est)
Log Kaw used: -0.096 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.756
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9861
Biowin2 (Non-Linear Model) : 0.9994
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8025 (weeks )
Biowin4 (Primary Survey Model) : 3.8451 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.1466
Biowin6 (MITI Non-Linear Model): 0.9891
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.0811
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): 0.00228 Pa (1.71E-005 mm Hg)
Log Koa (Koawin est ): 9.756
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00132
Octanol/air (Koa) model: 0.0014
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0454
Mackay model : 0.0952
Octanol/air (Koa) model: 0.101
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 51.4399 E-12 cm3/molecule-sec
Half-Life = 0.208 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.495 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0703 (Junge-Pankow, Mackay avg)
0.101 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 8.818E+004 L/kg (MCI method)
Log Koc: 4.945 (MCI method)
Koc : 1.094E+006 L/kg (Kow method)
Log Koc: 6.039 (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 = 2.226 (BCF = 168.3 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.6077 days (HL = 40.53 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.233 (BCF = 17.09)
Log BAF Arnot-Gobas method (upper trophic) = 4.236 (BAF = 1.724e+004)
log Kow used: 9.66 (estimated)
Volatilization from Water:
Henry LC: 0.06 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.856 hours
Half-Life from Model Lake : 171.3 hours (7.138 days)
Removal In Wastewater Treatment:
Total removal: 94.04 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.25 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.574 4.99 1000
Water 26.4 360 1000
Soil 72.7 720 1000
Sediment 0.301 3.24e+003 0
Persistence Time: 430 hr