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CAS Num: 028897-20-3
SMILES : CC(C)=CCCC(C)=CC(O)CC=C
CHEM :
MOL FOR: C13 H22 O1
MOL WT : 194.32
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 4.73
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 274.08 (Adapted Stein & Brown method)
Melting Pt (deg C): 7.73 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000672 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 0.0896 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 13.73
log Kow used: 4.73 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 54.162 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.03E-004 atm-m3/mole (1.04E+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: 1.251E-005 atm-m3/mole (1.268E+000 Pa-m3/mole)
VP: 0.000672 mm Hg (source: MPBPVP)
WS: 13.7 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.73 (KowWin est)
Log Kaw used: -2.376 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.106
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) : 0.4249
Biowin6 (MITI Non-Linear Model): 0.3339
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2746
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): 0.0935 Pa (0.000701 mm Hg)
Log Koa (Koawin est ): 7.106
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.21E-005
Octanol/air (Koa) model: 3.13E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00116
Mackay model : 0.00256
Octanol/air (Koa) model: 0.000251
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 212.4462 E-12 cm3/molecule-sec
Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.604 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 87.199997 E-17 cm3/molecule-sec
Half-Life = 0.013 Days (at 7E11 mol/cm3)
Half-Life = 18.925 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.00186 (Junge-Pankow, Mackay avg)
0.000251 (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 : 1349 L/kg (Kow method)
Log Koc: 3.130 (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 = 2.790 (BCF = 616.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.4687 days (HL = 2.943 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.996 (BCF = 990.5)
Log BAF Arnot-Gobas method (upper trophic) = 3.006 (BAF = 1013)
log Kow used: 4.73 (estimated)
Volatilization from Water:
Henry LC: 0.000103 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 9.346 hours
Half-Life from Model Lake : 218.8 hours (9.119 days)
Removal In Wastewater Treatment:
Total removal: 68.14 percent
Total biodegradation: 0.59 percent
Total sludge adsorption: 66.06 percent
Total to Air: 1.48 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0354 0.25 1000
Water 22 360 1000
Soil 77.5 720 1000
Sediment 0.433 3.24e+003 0
Persistence Time: 421 hr