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CAS Number: 68917-32-8
SMILES : C(=C)(C)C1CC=C(C)CC1
CHEM : Terpenes and Terpenoids, grapefruit-oil
MOL FOR: C10 H16
MOL WT : 136.24
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 4.83
Log Kow (Exper. database match) = 4.57
Exper. Ref: LI,J & PERDUE,EM (1995)
Log Kow (Exper. database match) = 4.57
Exper. Ref: LI,J & PERDUE,EM (1995)
Log Kow (Exper. database match) = 4.38
Exper. Ref: GRIFFIN,S ET AL. (1999)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 167.66 (Adapted Stein & Brown method)
Melting Pt (deg C): -40.76 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.45 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 193 (Mean VP of Antoine & Grain methods)
MP (exp database): < 25 deg C
BP (exp database): 178 deg C
VP (exp database): 1.44E+00 mm Hg (1.92E+002 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 4.581
log Kow used: 4.38 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 7.57 mg/L (25 deg C)
Exper. Ref: MILLER,DJ & HAWTHORNE,SB (2000A)
Water Sol (Exper. database match) = 13.8 mg/L (25 deg C)
Exper. Ref: MASSALDI,HA & KING,CJ (1973)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 44.388 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.80E-001 atm-m3/mole (3.85E+004 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 3.19E-02 atm-m3/mole (3.23E+003 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: 5.674E-002 atm-m3/mole (5.749E+003 Pa-m3/mole)
VP: 1.45 mm Hg (source: MPBPVP)
WS: 4.58 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.38 (exp database)
Log Kaw used: 0.115 (exp database)
Log Koa (KOAWIN v1.10 estimate): 4.265
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6827
Biowin2 (Non-Linear Model) : 0.7454
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8981 (weeks )
Biowin4 (Primary Survey Model) : 3.6512 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3978
Biowin6 (MITI Non-Linear Model): 0.3312
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1358
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.5696
BioHC Half-Life (days) : 3.7120
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 192 Pa (1.44 mm Hg)
Log Koa (Koawin est ): 4.265
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.56E-008
Octanol/air (Koa) model: 4.52E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.64E-007
Mackay model : 1.25E-006
Octanol/air (Koa) model: 3.61E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 145.2177 E-12 cm3/molecule-sec
Half-Life = 0.074 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.884 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 44.200001 E-17 cm3/molecule-sec
Half-Life = 0.026 Days (at 7E11 mol/cm3)
Half-Life = 37.336 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
9.07E-007 (Junge-Pankow, Mackay avg)
3.61E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1120 L/kg (MCI method)
Log Koc: 3.049 (MCI method)
Koc : 6324 L/kg (Kow method)
Log Koc: 3.801 (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 = 2.557 (BCF = 360.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.5478 days (HL = 3.531 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.963 (BCF = 917.8)
Log BAF Arnot-Gobas method (upper trophic) = 2.969 (BAF = 931.1)
log Kow used: 4.38 (expkow database)
Volatilization from Water:
Henry LC: 0.0319 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 1.212 hours
Half-Life from Model Lake : 111.1 hours (4.629 days)
Removal In Wastewater Treatment:
Total removal: 94.42 percent
Total biodegradation: 0.14 percent
Total sludge adsorption: 31.45 percent
Total to Air: 62.83 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.298 0.334 1000
Water 50.2 360 1000
Soil 47.5 720 1000
Sediment 1.96 3.24e+003 0
Persistence Time: 123 hr