SMILES : OCCC(C1CC=C(CC1)C)C
CHEM : 3-Cyclohexene-1-propanol, .gamma.,4-dimethyl-
CAS NUM: 015760-18-6
MOL FOR: C11 H20 O1
MOL WT : 168.28
------------------------------ 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) = 3.86
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 254.31 (Adapted Stein & Brown method)
Melting Pt (deg C): 20.94 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00246 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 102.3
log Kow used: 3.86 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 381.21 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 2.10E-005 atm-m3/mole
Group Method: 4.99E-006 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 5.324E-006 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.86 (KowWin est)
Log Kaw used: -3.066 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.926
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8262
Biowin2 (Non-Linear Model) : 0.8503
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9873 (weeks )
Biowin4 (Primary Survey Model) : 3.7344 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4994
Biowin6 (MITI Non-Linear Model): 0.5196
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3017
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): 0.323 Pa (0.00242 mm Hg)
Log Koa (Koawin est ): 6.926
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.3E-006
Octanol/air (Koa) model: 2.07E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000336
Mackay model : 0.000743
Octanol/air (Koa) model: 0.000166
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 103.0330 E-12 cm3/molecule-sec
Half-Life = 0.104 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.246 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.378 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi): 0.000539 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 142.7
Log Koc: 2.154
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 = 2.273 (BCF = 187.3)
log Kow used: 3.86 (estimated)
Volatilization from Water:
Henry LC: 4.99E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 232.1 hours (9.671 days)
Half-Life from Model Lake : 1784 hours (74.32 days)
Removal In Wastewater Treatment:
Total removal: 24.29 percent
Total biodegradation: 0.27 percent
Total sludge adsorption: 23.81 percent
Total to Air: 0.21 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0529 0.509 1000
Water 23.9 360 1000
Soil 73.8 720 1000
Sediment 2.25 3.24e+003 0
Persistence Time: 467 hr