SMILES : CC(O)(CCC1C(=C)CCC2C(C)(C)CCCC12C)C=C
CHEM : MANOOL
CAS NUM: 000596-85-0
MOL FOR: C20 H34 O1
MOL WT : 290.49
------------------------------ EPI SUMMARY (v3.20) --------------------------
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) = 7.09
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 342.50 (Adapted Stein & Brown method)
Melting Pt (deg C): 109.31 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.27E-006 (Modified Grain method)
Subcooled liquid VP: 8.55E-006 mm Hg (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.03955
log Kow used: 7.09 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.066717 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 7.47E-005 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 1.227E-005 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.09 (KowWin est)
Log Kaw used: -2.515 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.605
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0575
Biowin2 (Non-Linear Model) : 0.0019
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.9209 (months )
Biowin4 (Primary Survey Model) : 2.9683 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3057
Biowin6 (MITI Non-Linear Model): 0.0653
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.3217
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): 0.00114 Pa (8.55E-006 mm Hg)
Log Koa (Koawin est ): 9.605
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00263
Octanol/air (Koa) model: 0.000989
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0868
Mackay model : 0.174
Octanol/air (Koa) model: 0.0733
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 97.9833 E-12 cm3/molecule-sec
Half-Life = 0.109 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.310 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.375000 E-17 cm3/molecule-sec
Half-Life = 0.833 Days (at 7E11 mol/cm3)
Half-Life = 20.003 Hrs
Fraction sorbed to airborne particulates (phi): 0.13 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 1.662E+004
Log Koc: 4.221
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 4.683 (BCF = 4.819e+004)
log Kow used: 7.09 (estimated)
Volatilization from Water:
Henry LC: 7.47E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 25.02 hours (1.042 days)
Half-Life from Model Lake : 307.6 hours (12.82 days)
Removal In Wastewater Treatment:
Total removal: 93.88 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.10 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0238 2.32 1000
Water 1.54 1.44e+003 1000
Soil 30.7 2.88e+003 1000
Sediment 67.7 1.3e+004 0
Persistence Time: 4.55e+003 hr