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CAS Number: 81345-02-0
SMILES : CCC=CCC=CCC=CCCO
CHEM :
MOL FOR: C12 H20 O1
MOL WT : 180.29
------------------------------ 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) = 4.12
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 287.60 (Adapted Stein & Brown method)
Melting Pt (deg C): 25.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000293 (Modified Grain method)
VP (Pa, 25 deg C) : 0.039 (Modified Grain method)
Subcooled liquid VP: 0.000298 mm Hg (25 deg C, Mod-Grain method)
: 0.0397 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 53.32
log Kow used: 4.12 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 81.744 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.55E-005 atm-m3/mole (6.64E+000 Pa-m3/mole)
Group Method: 2.81E-006 atm-m3/mole (2.85E-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: 1.304E-006 atm-m3/mole (1.321E-001 Pa-m3/mole)
VP: 0.000293 mm Hg (source: MPBPVP)
WS: 53.3 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.12 (KowWin est)
Log Kaw used: -2.572 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.692
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9289
Biowin2 (Non-Linear Model) : 0.9680
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2591 (days-weeks )
Biowin4 (Primary Survey Model) : 3.9861 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6215
Biowin6 (MITI Non-Linear Model): 0.6599
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2604
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): 0.0397 Pa (0.000298 mm Hg)
Log Koa (Koawin est ): 6.692
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.55E-005
Octanol/air (Koa) model: 1.21E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00272
Mackay model : 0.006
Octanol/air (Koa) model: 9.66E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 177.4790 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 200.2790 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.723 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.641 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 39.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 60.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 0.705 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 0.458 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.00436 (Junge-Pankow, Mackay avg)
9.66E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 422.3 L/kg (MCI method)
Log Koc: 2.626 (MCI method)
Koc : 620.2 L/kg (Kow method)
Log Koc: 2.793 (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 = 2.389 (BCF = 244.6 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2000 days (HL = 1.585 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.654 (BCF = 450.6)
Log BAF Arnot-Gobas method (upper trophic) = 2.655 (BAF = 451.4)
log Kow used: 4.12 (estimated)
Volatilization from Water:
Henry LC: 6.55E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 13.37 hours
Half-Life from Model Lake : 258.5 hours (10.77 days)
Removal In Wastewater Treatment:
Total removal: 37.52 percent
Total biodegradation: 0.36 percent
Total sludge adsorption: 35.04 percent
Total to Air: 2.12 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0965 0.474 1000
Water 26.3 208 1000
Soil 73.3 416 1000
Sediment 0.339 1.87e+003 0
Persistence Time: 265 hr