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CAS Num: 008000-29-1
SMILES : O=CCC(C)CCC=C(C)C
CHEM : Oils, citronella
MOL FOR: C10 H18 O1
MOL WT : 154.25
------------------------------ EPI SUMMARY (v4.00) --------------------------
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) = 3.53
Log Kow (Exper. database match) = 3.83
Exper. Ref: GRIFFIN,S ET AL. (1999)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 205.07 (Adapted Stein & Brown method)
Melting Pt (deg C): -28.33 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.254 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 33.9 (Mean VP of Antoine & Grain methods)
MP (exp database): < 25 deg C
BP (exp database): 207 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 38.94
log Kow used: 3.83 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 514.22 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aldehydes (Mono)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.79E-004 atm-m3/mole (6.88E+001 Pa-m3/mole)
Group Method: 2.62E-004 atm-m3/mole (2.66E+001 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.324E-003 atm-m3/mole (1.341E+002 Pa-m3/mole)
VP: 0.254 mm Hg (source: MPBPVP)
WS: 38.9 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.83 (exp database)
Log Kaw used: -1.557 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.387
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9587
Biowin2 (Non-Linear Model) : 0.9997
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8806 (weeks )
Biowin4 (Primary Survey Model) : 3.8218 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7696
Biowin6 (MITI Non-Linear Model): 0.8901
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5585
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 31.1 Pa (0.233 mm Hg)
Log Koa (Koawin est ): 5.387
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.66E-008
Octanol/air (Koa) model: 5.98E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.49E-006
Mackay model : 7.73E-006
Octanol/air (Koa) model: 4.79E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 120.8289 E-12 cm3/molecule-sec
Half-Life = 0.089 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.062 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):
5.61E-006 (Junge-Pankow, Mackay avg)
4.79E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 48.65 L/kg (MCI method)
Log Koc: 1.687 (MCI method)
Koc : 652.1 L/kg (Kow method)
Log Koc: 2.814 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.194 (BCF = 156.3 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2065 days (HL = 1.609 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.540 (BCF = 346.7)
Log BAF Arnot-Gobas method (upper trophic) = 2.540 (BAF = 347)
log Kow used: 3.83 (expkow database)
Volatilization from Water:
Henry LC: 0.000262 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 4.043 hours
Half-Life from Model Lake : 148.2 hours (6.177 days)
Removal In Wastewater Treatment:
Total removal: 30.44 percent
Total biodegradation: 0.24 percent
Total sludge adsorption: 21.67 percent
Total to Air: 8.52 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.155 0.492 1000
Water 32.8 360 1000
Soil 67 720 1000
Sediment 0.126 3.24e+003 0
Persistence Time: 263 hr