SMILES : O1C(C(O)(C)CCC=C(C)C)C1
CHEM : Linalool oxide
CAS NUM: 001365-19-1
MOL FOR: C10 H18 O2
MOL WT : 170.25
------------------------------ 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) = 2.08
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 232.90 (Adapted Stein & Brown method)
Melting Pt (deg C): 20.17 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00969 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3353
log Kow used: 2.08 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 14203 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Epoxides
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 4.40E-008 atm-m3/mole
Group Method: 3.88E-009 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 6.474E-007 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.08 (KowWin est)
Log Kaw used: -5.745 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.825
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1352
Biowin2 (Non-Linear Model) : 0.0103
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6021 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4389 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4131
Biowin6 (MITI Non-Linear Model): 0.2603
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0962
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): 1.21 Pa (0.00907 mm Hg)
Log Koa (Koawin est ): 7.825
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.48E-006
Octanol/air (Koa) model: 1.64E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.96E-005
Mackay model : 0.000198
Octanol/air (Koa) model: 0.00131
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 94.5895 E-12 cm3/molecule-sec
Half-Life = 0.113 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.357 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): 0.000144 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 10
Log Koc: 1.000
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Total Ka (acid-catalyzed) at 25 deg C : 2.361E-002 L/mol-sec
Ka Half-Life at pH 7: 9.303 years
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 0.898 (BCF = 7.905)
log Kow used: 2.08 (estimated)
Volatilization from Water:
Henry LC: 4.4E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.605E+004 hours (1085 days)
Half-Life from Model Lake : 1.895E+005 hours (7897 days)
Removal In Wastewater Treatment:
Total removal: 2.33 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.23 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0285 0.518 1000
Water 28.9 900 1000
Soil 71 1.8e+003 1000
Sediment 0.123 8.1e+003 0
Persistence Time: 856 hr