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CAS Number: 59300-40-2
SMILES : CC1(C2CCC(C2)C1=C)O
CHEM :
MOL FOR: C9 H14 O1
MOL WT : 138.21
------------------------------ 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) = 2.39
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 192.14 (Adapted Stein & Brown method)
Melting Pt (deg C): 21.54 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.118 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 15.8 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2501
log Kow used: 2.39 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1582.5 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 : 4.44E-006 atm-m3/mole (4.50E-001 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: 8.580E-006 atm-m3/mole (8.694E-001 Pa-m3/mole)
VP: 0.118 mm Hg (source: MPBPVP)
WS: 2.5E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.39 (KowWin est)
Log Kaw used: -3.741 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.131
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4978
Biowin2 (Non-Linear Model) : 0.3369
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6816 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4949 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4654
Biowin6 (MITI Non-Linear Model): 0.3686
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0059
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): 14.1 Pa (0.106 mm Hg)
Log Koa (Koawin est ): 6.131
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.12E-007
Octanol/air (Koa) model: 3.32E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.67E-006
Mackay model : 1.7E-005
Octanol/air (Koa) model: 2.66E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 60.2148 E-12 cm3/molecule-sec
Half-Life = 0.178 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.132 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec
Half-Life = 1.007 Days (at 7E11 mol/cm3)
Half-Life = 24.179 Hrs
Fraction sorbed to airborne particulates (phi):
1.23E-005 (Junge-Pankow, Mackay avg)
2.66E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 49.07 L/kg (MCI method)
Log Koc: 1.691 (MCI method)
Koc : 68.49 L/kg (Kow method)
Log Koc: 1.836 (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 = 1.245 (BCF = 17.57 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0505 days (HL = 0.8901 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.396 (BCF = 24.88)
Log BAF Arnot-Gobas method (upper trophic) = 1.396 (BAF = 24.88)
log Kow used: 2.39 (estimated)
Volatilization from Water:
Henry LC: 4.44E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 156.2 hours (6.509 days)
Half-Life from Model Lake : 1803 hours (75.12 days)
Removal In Wastewater Treatment:
Total removal: 3.06 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.71 percent
Total to Air: 0.25 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.229 3.62 1000
Water 29.7 900 1000
Soil 70 1.8e+003 1000
Sediment 0.126 8.1e+003 0
Persistence Time: 797 hr