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CAS Num: 000471-16-9
SMILES : OC(C(C(C12C(C)C)C1)=C)C2
CHEM : Bicyclo 3.1.0 hexan-3-ol, 4-methylene-1-(1-methylethyl)-, 1S-(1.alph
a.,3.beta.,5.alpha.) -
MOL FOR: C10 H16 O1
MOL WT : 152.24
------------------------------ 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) = 3.15
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 207.52 (Adapted Stein & Brown method)
Melting Pt (deg C): 25.93 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0403 (Modified Grain method)
VP (Pa, 25 deg C) : 5.37 (Modified Grain method)
BP (exp database): 208 deg C
Subcooled liquid VP: 0.041 mm Hg (25 deg C, Mod-Grain method)
: 5.47 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 489
log Kow used: 3.15 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 527.68 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 : 5.90E-006 atm-m3/mole (5.98E-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: 1.651E-005 atm-m3/mole (1.673E+000 Pa-m3/mole)
VP: 0.0403 mm Hg (source: MPBPVP)
WS: 489 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.15 (KowWin est)
Log Kaw used: -3.618 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.768
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6499
Biowin2 (Non-Linear Model) : 0.5601
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8106 (weeks )
Biowin4 (Primary Survey Model) : 3.6041 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5149
Biowin6 (MITI Non-Linear Model): 0.4364
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0015
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): 5.47 Pa (0.041 mm Hg)
Log Koa (Koawin est ): 6.768
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.49E-007
Octanol/air (Koa) model: 1.44E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.98E-005
Mackay model : 4.39E-005
Octanol/air (Koa) model: 0.000115
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 60.5760 E-12 cm3/molecule-sec
Half-Life = 0.177 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.119 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
Half-Life = 0.955 Days (at 7E11 mol/cm3)
Half-Life = 22.920 Hrs
Fraction sorbed to airborne particulates (phi):
3.19E-005 (Junge-Pankow, Mackay avg)
0.000115 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 84.83 L/kg (MCI method)
Log Koc: 1.929 (MCI method)
Koc : 180.3 L/kg (Kow method)
Log Koc: 2.256 (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 = 1.746 (BCF = 55.72 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0430 days (HL = 1.104 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.054 (BCF = 113.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.054 (BAF = 113.2)
log Kow used: 3.15 (estimated)
Volatilization from Water:
Henry LC: 5.9E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 123.7 hours (5.154 days)
Half-Life from Model Lake : 1453 hours (60.54 days)
Removal In Wastewater Treatment:
Total removal: 7.49 percent
Total biodegradation: 0.14 percent
Total sludge adsorption: 7.04 percent
Total to Air: 0.31 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.399 3.58 1000
Water 28.7 360 1000
Soil 70.8 720 1000
Sediment 0.151 3.24e+003 0
Persistence Time: 429 hr