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CAS Number: 104010-36-8
SMILES : CC1CCC=C(C=C(C2C1CC2(C)C)O)C
CHEM : (2Z,4Z)-4,8,11,11-tetramethylbicyclo[7.2.0]undeca-2,4-dien-2-ol
MOL FOR: C15 H24 O1
MOL WT : 220.36
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 5.21
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 324.58 (Adapted Stein & Brown method)
Melting Pt (deg C): 91.29 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.33E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000844 (Modified Grain method)
Subcooled liquid VP: 2.76E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00368 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.223
log Kow used: 5.21 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.49366 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 : 1.63E-004 atm-m3/mole (1.65E+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: 1.501E-006 atm-m3/mole (1.521E-001 Pa-m3/mole)
VP: 6.33E-006 mm Hg (source: MPBPVP)
WS: 1.22 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.21 (KowWin est)
Log Kaw used: -2.176 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.386
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6174
Biowin2 (Non-Linear Model) : 0.3261
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6601 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5058 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3959
Biowin6 (MITI Non-Linear Model): 0.1217
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0724
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): 0.00368 Pa (2.76E-005 mm Hg)
Log Koa (Koawin est ): 7.386
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000815
Octanol/air (Koa) model: 5.97E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0286
Mackay model : 0.0612
Octanol/air (Koa) model: 0.000477
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 268.5030 E-12 cm3/molecule-sec
Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 28.682 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 222.446243 E-17 cm3/molecule-sec
Half-Life = 0.005 Days (at 7E11 mol/cm3)
Half-Life = 7.419 Min
Fraction sorbed to airborne particulates (phi):
0.0449 (Junge-Pankow, Mackay avg)
0.000477 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1405 L/kg (MCI method)
Log Koc: 3.148 (MCI method)
Koc : 2486 L/kg (Kow method)
Log Koc: 3.395 (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 = 3.103 (BCF = 1268 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.2909 days (HL = 19.54 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.667 (BCF = 4641)
Log BAF Arnot-Gobas method (upper trophic) = 4.102 (BAF = 1.265e+004)
log Kow used: 5.21 (estimated)
Volatilization from Water:
Henry LC: 0.000163 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.847 hours
Half-Life from Model Lake : 199.2 hours (8.299 days)
Removal In Wastewater Treatment:
Total removal: 83.64 percent
Total biodegradation: 0.70 percent
Total sludge adsorption: 82.03 percent
Total to Air: 0.90 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.00792 0.109 1000
Water 13.1 900 1000
Soil 85.9 1.8e+003 1000
Sediment 1.02 8.1e+003 0
Persistence Time: 939 hr