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CAS Number:
SMILES : CC1CCC(C2=C(CCC12)C)C=C(C)CO
CHEM :
MOL FOR: C15 H24 O1
MOL WT : 220.36
------------------------------ 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) = 4.85
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 321.98 (Adapted Stein & Brown method)
Melting Pt (deg C): 74.33 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.11E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00149 (Modified Grain method)
Subcooled liquid VP: 3.27E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00436 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 7.964
log Kow used: 4.85 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 21.156 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 : 3.52E-005 atm-m3/mole (3.56E+000 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: 4.041E-007 atm-m3/mole (4.095E-002 Pa-m3/mole)
VP: 1.11E-005 mm Hg (source: MPBPVP)
WS: 7.96 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.85 (KowWin est)
Log Kaw used: -2.842 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.692
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8014
Biowin2 (Non-Linear Model) : 0.7306
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8722 (weeks )
Biowin4 (Primary Survey Model) : 3.6593 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3908
Biowin6 (MITI Non-Linear Model): 0.1471
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3209
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): 0.00436 Pa (3.27E-005 mm Hg)
Log Koa (Koawin est ): 7.692
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000688
Octanol/air (Koa) model: 1.21E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0243
Mackay model : 0.0522
Octanol/air (Koa) model: 0.000965
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 212.4136 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 = 163.000000 E-17 cm3/molecule-sec
Half-Life = 0.007 Days (at 7E11 mol/cm3)
Half-Life = 10.124 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.0382 (Junge-Pankow, Mackay avg)
0.000965 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1818 L/kg (MCI method)
Log Koc: 3.260 (MCI method)
Koc : 1572 L/kg (Kow method)
Log Koc: 3.196 (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 = 2.868 (BCF = 738.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.2564 days (HL = 18.05 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.528 (BCF = 3377)
Log BAF Arnot-Gobas method (upper trophic) = 3.754 (BAF = 5676)
log Kow used: 4.85 (estimated)
Volatilization from Water:
Henry LC: 3.52E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 26.21 hours (1.092 days)
Half-Life from Model Lake : 410.4 hours (17.1 days)
Removal In Wastewater Treatment:
Total removal: 72.60 percent
Total biodegradation: 0.64 percent
Total sludge adsorption: 71.52 percent
Total to Air: 0.45 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0173 0.148 1000
Water 22.8 360 1000
Soil 75.8 720 1000
Sediment 1.36 3.24e+003 0
Persistence Time: 452 hr