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CAS Num: 000126-91-0
SMILES : OC(C=C)(CCC=C(C)C)C
CHEM : 1,6-Octadien-3-ol, 3,7-dimethyl-, (R)-
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) = 3.38
Log Kow (Exper. database match) = 2.97
Exper. Ref: LI,J & PERDUE,EM (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 204.05 (Adapted Stein & Brown method)
Melting Pt (deg C): -11.39 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0832 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 11.1 (Mean VP of Antoine & Grain methods)
MP (exp database): < 25 deg C
BP (exp database): 198 deg C
VP (exp database): 1.60E-01 mm Hg (2.13E+001 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 683.7
log Kow used: 2.97 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1590 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 709.26 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 : 4.23E-005 atm-m3/mole (4.28E+000 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 2.15E-05 atm-m3/mole (2.18E+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: 2.470E-005 atm-m3/mole (2.503E+000 Pa-m3/mole)
VP: 0.0832 mm Hg (source: MPBPVP)
WS: 684 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.97 (exp database)
Log Kaw used: -3.056 (exp database)
Log Koa (KOAWIN v1.10 estimate): 6.026
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4902
Biowin2 (Non-Linear Model) : 0.2880
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6462 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4717 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4457
Biowin6 (MITI Non-Linear Model): 0.3782
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0210
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): 21.3 Pa (0.16 mm Hg)
Log Koa (Koawin est ): 6.026
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.41E-007
Octanol/air (Koa) model: 2.61E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.08E-006
Mackay model : 1.12E-005
Octanol/air (Koa) model: 2.08E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 119.6431 E-12 cm3/molecule-sec
Half-Life = 0.089 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.073 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.174999 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.222 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
8.16E-006 (Junge-Pankow, Mackay avg)
2.08E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 75.25 L/kg (MCI method)
Log Koc: 1.876 (MCI method)
Koc : 143.4 L/kg (Kow method)
Log Koc: 2.156 (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 = 1.627 (BCF = 42.33 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1392 days (HL = 0.7258 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.871 (BCF = 74.34)
Log BAF Arnot-Gobas method (upper trophic) = 1.871 (BAF = 74.34)
log Kow used: 2.97 (expkow database)
Volatilization from Water:
Henry LC: 2.15E-005 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 35.09 hours (1.462 days)
Half-Life from Model Lake : 486.9 hours (20.29 days)
Removal In Wastewater Treatment:
Total removal: 6.54 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 5.28 percent
Total to Air: 1.13 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0342 0.457 1000
Water 25.8 900 1000
Soil 74 1.8e+003 1000
Sediment 0.142 8.1e+003 0
Persistence Time: 792 hr