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CAS Number: 114020-45-0
SMILES : C=CC#CC#CCCO
CHEM :
MOL FOR: C8 H8 O1
MOL WT : 120.15
------------------------------ 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) = 1.77
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 227.12 (Adapted Stein & Brown method)
Melting Pt (deg C): 58.72 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00628 (Modified Grain method)
VP (Pa, 25 deg C) : 0.837 (Modified Grain method)
Subcooled liquid VP: 0.0129 mm Hg (25 deg C, Mod-Grain method)
: 1.72 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 9960
log Kow used: 1.77 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5486.7 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Propargyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.98E-007 atm-m3/mole (5.05E-002 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 9.968E-008 atm-m3/mole (1.010E-002 Pa-m3/mole)
VP: 0.00628 mm Hg (source: MPBPVP)
WS: 9.96E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.77 (KowWin est)
Log Kaw used: -4.691 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.461
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8491
Biowin2 (Non-Linear Model) : 0.9184
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0936 (weeks )
Biowin4 (Primary Survey Model) : 3.8038 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6332
Biowin6 (MITI Non-Linear Model): 0.7322
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8003
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): 1.72 Pa (0.0129 mm Hg)
Log Koa (Koawin est ): 6.461
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.74E-006
Octanol/air (Koa) model: 7.1E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.3E-005
Mackay model : 0.00014
Octanol/air (Koa) model: 5.68E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 104.4347 E-12 cm3/molecule-sec
Half-Life = 0.102 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.229 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.181000 E-17 cm3/molecule-sec
Half-Life = 6.331 Days (at 7E11 mol/cm3)
Fraction sorbed to airborne particulates (phi):
0.000101 (Junge-Pankow, Mackay avg)
5.68E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 38.28 L/kg (MCI method)
Log Koc: 1.583 (MCI method)
Koc : 31.1 L/kg (Kow method)
Log Koc: 1.493 (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 = 0.836 (BCF = 6.851 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0174 days (HL = 0.09607 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.729 (BCF = 5.362)
Log BAF Arnot-Gobas method (upper trophic) = 0.729 (BAF = 5.362)
log Kow used: 1.77 (estimated)
Volatilization from Water:
Henry LC: 4.98E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1290 hours (53.74 days)
Half-Life from Model Lake : 1.416E+004 hours (590.1 days)
Removal In Wastewater Treatment:
Total removal: 2.11 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.99 percent
Total to Air: 0.03 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.274 2.42 1000
Water 32.1 360 1000
Soil 67.5 720 1000
Sediment 0.11 3.24e+003 0
Persistence Time: 416 hr