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CAS Number: 8023-95-8
SMILES : OCC=C(CCC=C(C)C)C
CHEM : Oils, immortelle
MOL FOR: C10 H18 O1
MOL WT : 154.25
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 3.47
Log Kow (Exper. database match) = 3.56
Exper. Ref: GRIFFIN,S ET AL. (1999)
Log Kow (Exper. database match) = 3.47
Exper. Ref: GRIFFIN,S ET AL. (1999)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 239.89 (Adapted Stein & Brown method)
Melting Pt (deg C): -10.78 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0159 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 2.12 (Mean VP of Antoine & Grain methods)
MP (exp database): <-15 deg C
BP (exp database): 225 deg C
VP (exp database): 3.00E-02 mm Hg (4.00E+000 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 255.8
log Kow used: 3.47 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 100 mg/L (25 deg C)
Exper. Ref: CHEMICALS INSPECTION AND TESTING INSTITU (1992)
Water Sol (Exper. database match) = 531 mg/L (25 deg C)
Exper. Ref: MILLER,DJ & HAWTHORNE,SB (2000A)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1012.6 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.89E-005 atm-m3/mole (5.97E+000 Pa-m3/mole)
Group Method: 1.12E-005 atm-m3/mole (1.13E+000 Pa-m3/mole)
Exper Database: 1.15E-05 atm-m3/mole (1.17E+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: 1.262E-005 atm-m3/mole (1.278E+000 Pa-m3/mole)
VP: 0.0159 mm Hg (source: MPBPVP)
WS: 256 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.47 (exp database)
Log Kaw used: -3.328 (exp database)
Log Koa (KOAWIN v1.10 estimate): 6.798
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8328
Biowin2 (Non-Linear Model) : 0.8739
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0183 (weeks )
Biowin4 (Primary Survey Model) : 3.7546 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5762
Biowin6 (MITI Non-Linear Model): 0.6179
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6611
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): 4 Pa (0.03 mm Hg)
Log Koa (Koawin est ): 6.798
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.5E-007
Octanol/air (Koa) model: 1.54E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.71E-005
Mackay model : 6E-005
Octanol/air (Koa) model: 0.000123
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 179.9146 E-12 cm3/molecule-sec
Half-Life = 0.059 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.713 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 86.000000 E-17 cm3/molecule-sec
Half-Life = 0.013 Days (at 7E11 mol/cm3)
Half-Life = 19.189 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
4.35E-005 (Junge-Pankow, Mackay avg)
0.000123 (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 : 271 L/kg (Kow method)
Log Koc: 2.433 (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 = 1.957 (BCF = 90.47 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0779 days (HL = 1.196 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.284 (BCF = 192.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.284 (BAF = 192.5)
log Kow used: 3.47 (expkow database)
Volatilization from Water:
Henry LC: 1.15E-005 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 64.5 hours (2.687 days)
Half-Life from Model Lake : 807.8 hours (33.66 days)
Removal In Wastewater Treatment:
Total removal: 12.90 percent
Total biodegradation: 0.18 percent
Total sludge adsorption: 12.15 percent
Total to Air: 0.57 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0317 0.261 1000
Water 28.2 360 1000
Soil 71.6 720 1000
Sediment 0.158 3.24e+003 0
Persistence Time: 424 hr