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CAS Number: 765-17-3
SMILES : CCCC=CC=CCCCCCCCCCO
CHEM :
MOL FOR: C16 H30 O1
MOL WT : 238.42
------------------------------ 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) = 6.30
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 338.41 (Adapted Stein & Brown method)
Melting Pt (deg C): 56.67 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.69E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000759 (Modified Grain method)
Subcooled liquid VP: 1.12E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00149 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.3663
log Kow used: 6.30 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.34746 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.89E-004 atm-m3/mole (1.91E+001 Pa-m3/mole)
Group Method: 3.54E-005 atm-m3/mole (3.58E+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: 4.873E-006 atm-m3/mole (4.938E-001 Pa-m3/mole)
VP: 5.69E-006 mm Hg (source: MPBPVP)
WS: 0.366 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.30 (KowWin est)
Log Kaw used: -2.112 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.412
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9012
Biowin2 (Non-Linear Model) : 0.9299
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1306 (weeks )
Biowin4 (Primary Survey Model) : 3.9023 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7327
Biowin6 (MITI Non-Linear Model): 0.8183
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5633
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): 0.00149 Pa (1.12E-005 mm Hg)
Log Koa (Koawin est ): 8.412
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00201
Octanol/air (Koa) model: 6.34E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0677
Mackay model : 0.138
Octanol/air (Koa) model: 0.00505
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 159.6660 E-12 cm3/molecule-sec
Half-Life = 0.067 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.804 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 32.000000 E-17 cm3/molecule-sec
Half-Life = 0.036 Days (at 7E11 mol/cm3)
Half-Life = 51.570 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.103 (Junge-Pankow, Mackay avg)
0.00505 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4658 L/kg (MCI method)
Log Koc: 3.668 (MCI method)
Koc : 9963 L/kg (Kow method)
Log Koc: 3.998 (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 = 2.452 (BCF = 283.3 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.6682 days (HL = 4.658 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.115 (BCF = 1303)
Log BAF Arnot-Gobas method (upper trophic) = 3.582 (BAF = 3816)
log Kow used: 6.30 (estimated)
Volatilization from Water:
Henry LC: 0.000189 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.359 hours
Half-Life from Model Lake : 198.8 hours (8.285 days)
Removal In Wastewater Treatment:
Total removal: 93.10 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 92.24 percent
Total to Air: 0.09 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0763 0.56 1000
Water 19.3 360 1000
Soil 78.1 720 1000
Sediment 2.52 3.24e+003 0
Persistence Time: 440 hr