SMILES : O=COC(C(CC(C1CC2)(C2C)C3)C1(C)C)(C3)C
CHEM : 1H-3a,7-Methanoazulen-6-ol, octahydro-3,6,8,8-tetramethyl-,formate, [
3R-(3a,3a ,6a,7 ,8aa)]-
CAS NUM: 039900-38-4
MOL FOR: C16 H26 O2
MOL WT : 250.38
------------------------------ 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) = 4.78
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 286.37 (Adapted Stein & Brown method)
Melting Pt (deg C): 80.51 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00119 (Modified Grain method)
Subcooled liquid VP: 0.00401 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): 1.934
log Kow used: 4.78 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.92618 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.09E-003 atm-m3/mole
Group Method: 9.96E-005 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 2.027E-004 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.78 (KowWin est)
Log Kaw used: -1.351 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.131
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2507
Biowin2 (Non-Linear Model) : 0.1629
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1497 (months )
Biowin4 (Primary Survey Model) : 3.2551 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6514
Biowin6 (MITI Non-Linear Model): 0.4533
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.7948
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): 0.535 Pa (0.00401 mm Hg)
Log Koa (Koawin est ): 6.131
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.61E-006
Octanol/air (Koa) model: 3.32E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000203
Mackay model : 0.000449
Octanol/air (Koa) model: 2.66E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 11.8758 E-12 cm3/molecule-sec
Half-Life = 0.901 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 10.808 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.000326 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 5799
Log Koc: 3.763
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Total Kb for pH > 8 at 25 deg C : 3.697E+000 L/mol-sec
Kb Half-Life at pH 8: 2.170 days
Kb Half-Life at pH 7: 21.696 days
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 2.984 (BCF = 962.9)
log Kow used: 4.78 (estimated)
Volatilization from Water:
Henry LC: 9.96E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 18.58 hours
Half-Life from Model Lake : 251.8 hours (10.49 days)
Removal In Wastewater Treatment:
Total removal: 70.21 percent
Total biodegradation: 0.61 percent
Total sludge adsorption: 68.27 percent
Total to Air: 1.32 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.567 21.6 1000
Water 8.06 1.44e+003 1000
Soil 76.3 2.88e+003 1000
Sediment 15.1 1.3e+004 0
Persistence Time: 1.81e+003 hr