SMILES : CC1CCCC2(C)CCCCC12O
CHEM : Geosmin
CAS NUM: 019700-21-1
MOL FOR: C12 H22 O1
MOL WT : 182.31
------------------------------ 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) = 3.57
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 248.80 (Adapted Stein & Brown method)
Melting Pt (deg C): 47.08 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00057 (Modified Grain method)
BP (exp database): 270 deg C
Subcooled liquid VP: 0.000907 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): 156.7
log Kow used: 3.57 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 294.88 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.18E-005 atm-m3/mole
Group Method: 3.15E-006 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 8.726E-007 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.57 (KowWin est)
Log Kaw used: -3.317 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.887
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2929
Biowin2 (Non-Linear Model) : 0.0462
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3721 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2778 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4564
Biowin6 (MITI Non-Linear Model): 0.4075
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.7922
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): 0.121 Pa (0.000907 mm Hg)
Log Koa (Koawin est ): 6.887
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.48E-005
Octanol/air (Koa) model: 1.89E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000895
Mackay model : 0.00198
Octanol/air (Koa) model: 0.000151
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 22.3859 E-12 cm3/molecule-sec
Half-Life = 0.478 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.734 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.00144 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 218.6
Log Koc: 2.340
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 = 2.045 (BCF = 110.9)
log Kow used: 3.57 (estimated)
Volatilization from Water:
Henry LC: 3.15E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 380.4 hours (15.85 days)
Half-Life from Model Lake : 2866 hours (119.4 days)
Removal In Wastewater Treatment:
Total removal: 14.87 percent
Total biodegradation: 0.20 percent
Total sludge adsorption: 14.52 percent
Total to Air: 0.15 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.445 11.5 1000
Water 17.7 900 1000
Soil 80.3 1.8e+003 1000
Sediment 1.51 8.1e+003 0
Persistence Time: 1.07e+003 hr