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CAS Number:
SMILES : CC=CC(C=C(C)CCC=C(C)C)O
CHEM :
MOL FOR: C13 H22 O1
MOL WT : 194.32
------------------------------ 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) = 4.65
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 280.22 (Adapted Stein & Brown method)
Melting Pt (deg C): 7.86 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000476 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0634 (Modified Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 16.02
log Kow used: 4.65 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 115.8 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.21E-004 atm-m3/mole (1.23E+001 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: 7.597E-006 atm-m3/mole (7.698E-001 Pa-m3/mole)
VP: 0.000476 mm Hg (source: MPBPVP)
WS: 16 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.65 (KowWin est)
Log Kaw used: -2.306 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.956
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8138
Biowin2 (Non-Linear Model) : 0.7969
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9297 (weeks )
Biowin4 (Primary Survey Model) : 3.6968 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3697
Biowin6 (MITI Non-Linear Model): 0.2444
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2426
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.0635 Pa (0.000476 mm Hg)
Log Koa (Koawin est ): 6.956
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.73E-005
Octanol/air (Koa) model: 2.22E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0017
Mackay model : 0.00377
Octanol/air (Koa) model: 0.000177
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 239.9716 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 247.5716 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.535 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.518 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 99.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 106.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 0.278 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 0.259 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.00274 (Junge-Pankow, Mackay avg)
0.000177 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 501.7 L/kg (MCI method)
Log Koc: 2.700 (MCI method)
Koc : 1218 L/kg (Kow method)
Log Koc: 3.086 (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 = 2.738 (BCF = 547.3 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.5666 days (HL = 3.687 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.055 (BCF = 1136)
Log BAF Arnot-Gobas method (upper trophic) = 3.068 (BAF = 1169)
log Kow used: 4.65 (estimated)
Volatilization from Water:
Henry LC: 0.000121 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.168 hours
Half-Life from Model Lake : 206 hours (8.583 days)
Removal In Wastewater Treatment:
Total removal: 64.74 percent
Total biodegradation: 0.56 percent
Total sludge adsorption: 62.23 percent
Total to Air: 1.94 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0321 0.221 1000
Water 21.7 360 1000
Soil 77.8 720 1000
Sediment 0.427 3.24e+003 0
Persistence Time: 417 hr