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CAS Number: 9035-85-2
SMILES : CCCCCCCCCCCCCCCCOCCCO
CHEM : 3-hexadecoxypropan-1-ol
MOL FOR: C19 H40 O2
MOL WT : 300.53
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 6.95
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 378.32 (Adapted Stein & Brown method)
Melting Pt (deg C): 110.51 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.15E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 1.53E-005 (Modified Grain method)
Subcooled liquid VP: 7.95E-007 mm Hg (25 deg C, Mod-Grain method)
: 0.000106 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.0457
log Kow used: 6.95 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.041241 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.89E-006 atm-m3/mole (3.95E-001 Pa-m3/mole)
Group Method: 1.86E-006 atm-m3/mole (1.88E-001 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: 9.951E-007 atm-m3/mole (1.008E-001 Pa-m3/mole)
VP: 1.15E-007 mm Hg (source: MPBPVP)
WS: 0.0457 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.95 (KowWin est)
Log Kaw used: -3.799 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.749
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5243
Biowin2 (Non-Linear Model) : 0.1510
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9847 (weeks )
Biowin4 (Primary Survey Model) : 3.8029 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8706
Biowin6 (MITI Non-Linear Model): 0.9239
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7821
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): 0.000106 Pa (7.95E-007 mm Hg)
Log Koa (Koawin est ): 10.749
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0283
Octanol/air (Koa) model: 0.0138
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.506
Mackay model : 0.694
Octanol/air (Koa) model: 0.524
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 44.4909 E-12 cm3/molecule-sec
Half-Life = 0.240 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.885 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.6 (Junge-Pankow, Mackay avg)
0.524 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 6906 L/kg (MCI method)
Log Koc: 3.839 (MCI method)
Koc : 1.851E+004 L/kg (Kow method)
Log Koc: 4.267 (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 v3.00):
Log BCF from regression-based method = 2.879 (BCF = 756.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.4584 days (HL = 2.873 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.611 (BCF = 408.4)
Log BAF Arnot-Gobas method (upper trophic) = 3.212 (BAF = 1629)
log Kow used: 6.95 (estimated)
Volatilization from Water:
Henry LC: 1.86E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 547.5 hours (22.81 days)
Half-Life from Model Lake : 6118 hours (254.9 days)
Removal In Wastewater Treatment:
Total removal: 93.82 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.04 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 0.444 5.77 1000
Water 22.2 360 1000
Soil 74.2 720 1000
Sediment 3.22 3.24e+003 0
Persistence Time: 513 hr