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CAS Number: 68917-31-7
SMILES : C(C)(C)=CCCC(C)CCO
CHEM : Terpenes and Terpenoids, geranium-oil
MOL FOR: C10 H20 O1
MOL WT : 156.27
------------------------------ EPI SUMMARY (v4.10) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 3.56
Log Kow (Exper. database match) = 3.91
Exper. Ref: GRIFFIN,S ET AL. (1999)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 228.21 (Adapted Stein & Brown method)
Melting Pt (deg C): -12.16 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0169 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 2.26 (Mean VP of Antoine & Grain methods)
MP (exp database): < 25 deg C
BP (exp database): 224 deg C
VP (exp database): 4.41E-02 mm Hg (5.88E+000 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 105.5
log Kow used: 3.91 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 472.85 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.68E-005 atm-m3/mole (5.75E+000 Pa-m3/mole)
Group Method: 2.13E-005 atm-m3/mole (2.16E+000 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: 3.294E-005 atm-m3/mole (3.337E+000 Pa-m3/mole)
VP: 0.0169 mm Hg (source: MPBPVP)
WS: 106 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.91 (exp database)
Log Kaw used: -2.634 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.544
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8319
Biowin2 (Non-Linear Model) : 0.8707
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0138 (weeks )
Biowin4 (Primary Survey Model) : 3.7517 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5628
Biowin6 (MITI Non-Linear Model): 0.6734
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5947
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): 5.88 Pa (0.0441 mm Hg)
Log Koa (Koawin est ): 6.544
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.1E-007
Octanol/air (Koa) model: 8.59E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.84E-005
Mackay model : 4.08E-005
Octanol/air (Koa) model: 6.87E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 98.4101 E-12 cm3/molecule-sec
Half-Life = 0.109 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.304 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):
2.96E-005 (Junge-Pankow, Mackay avg)
6.87E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 94.15 L/kg (MCI method)
Log Koc: 1.974 (MCI method)
Koc : 474.7 L/kg (Kow method)
Log Koc: 2.676 (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 v3.01):
Log BCF from regression-based method = 2.247 (BCF = 176.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0580 days (HL = 0.8751 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.412 (BCF = 257.9)
Log BAF Arnot-Gobas method (upper trophic) = 2.412 (BAF = 258)
log Kow used: 3.91 (expkow database)
Volatilization from Water:
Henry LC: 5.68E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 14.16 hours
Half-Life from Model Lake : 259.3 hours (10.8 days)
Removal In Wastewater Treatment:
Total removal: 27.99 percent
Total biodegradation: 0.28 percent
Total sludge adsorption: 25.54 percent
Total to Air: 2.17 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0778 0.514 1000
Water 27.1 360 1000
Soil 72.7 720 1000
Sediment 0.152 3.24e+003 0
Persistence Time: 392 hr