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CAS Number: 85676-84-2
SMILES : CC=C(C)C(CC=C(C)C)O
CHEM :
MOL FOR: C10 H18 O1
MOL WT : 154.25
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 3.40
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 222.82 (Adapted Stein & Brown method)
Melting Pt (deg C): -23.26 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0182 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 2.43 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 295.6
log Kow used: 3.40 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1696.9 mg/L
ECOSAR Class Program (ECOSAR v1.11):
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: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.250E-005 atm-m3/mole (1.266E+000 Pa-m3/mole)
VP: 0.0182 mm Hg (source: MPBPVP)
WS: 296 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.40 (KowWin est)
Log Kaw used: -2.618 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.018
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) : 0.4271
Biowin6 (MITI Non-Linear Model): 0.3873
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3637
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): 2.24 Pa (0.0168 mm Hg)
Log Koa (Koawin est ): 6.018
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.34E-006
Octanol/air (Koa) model: 2.56E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.84E-005
Mackay model : 0.000107
Octanol/air (Koa) model: 2.05E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 183.9845 E-12 cm3/molecule-sec
Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.698 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):
7.78E-005 (Junge-Pankow, Mackay avg)
2.05E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 84.58 L/kg (MCI method)
Log Koc: 1.927 (MCI method)
Koc : 247.9 L/kg (Kow method)
Log Koc: 2.394 (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 = 1.908 (BCF = 80.91 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0608 days (HL = 1.15 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.232 (BCF = 170.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.232 (BAF = 170.5)
log Kow used: 3.40 (estimated)
Volatilization from Water:
Henry LC: 5.89E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 13.61 hours
Half-Life from Model Lake : 252.6 hours (10.53 days)
Removal In Wastewater Treatment:
Total removal: 13.52 percent
Total biodegradation: 0.16 percent
Total sludge adsorption: 10.62 percent
Total to Air: 2.74 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0406 0.26 1000
Water 27.6 360 1000
Soil 72.2 720 1000
Sediment 0.145 3.24e+003 0
Persistence Time: 386 hr